NAV

Diacetyl benzoyl lathyrol

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Diacetyl benzoyl lathyrol
DrugBank Accession Number
DB11260
Background

Diacetyl benzoyl lathyrol is an active ingredient in whitening creams. It is also reported to be a skin conditioning agent.

Type
Small Molecule
Groups
Approved
Structure
3D
Similar Structures
Weight
Average: 522.638
Monoisotopic: 522.261753564
Chemical Formula
C31H38O7
Synonyms
Not Available
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
No interactions found.

Products

Drug product information from 10+ global regions
Our datasets provide approved product information including:
dosage, form, labeller, route of administration, and marketing period.
Access now
Access drug product information from over 10 global regions.
Access now
Over the Counter Products
NameDosageStrengthRouteLabellerMarketing StartMarketing EndRegionImage
Gongjinhyang Seol Whitening IntensiveCream0.1 mL/100mLTopicalLg Household & Health Care Ltd.2010-03-26Not applicableUS flag
Gongjinhyang Seol Whitening IntensiveCream0.11 mL/100mLTopicalLg Household & Health Care Ltd.2011-03-162012-03-16US flag
Gongjinhyang Seol Whitening Jinaek ProgramCream0.1 mL/100mLTopicalLg Household & Health Care Ltd.2010-03-29Not applicableUS flag
Gongjinhyang Seol Whitening Jinaek ProgramCream0.1 mL/100mLTopicalLg Household & Health Care Ltd.2010-05-172011-05-17US flag
Mixture Products
NameIngredientsDosageRouteLabellerMarketing StartMarketing EndRegionImage
Ageless Foundation 23Diacetyl benzoyl lathyrol (0.1 mL/100mL) + Dimethicone (0.34 mL/100mL) + Distearyldimonium chloride (0.3 mL/100mL) + Hydroxyproline (0.53 mL/100mL) + Octinoxate (1.5 mL/100mL) + Titanium dioxide (8.24 mL/100mL)LiquidTopicalLg Household & Health Care Ltd.2010-10-222011-10-22US flag
Isaknox Wx2 Whitening Revolution SunblockDiacetyl benzoyl lathyrol (0.105 mL/100mL) + Ensulizole (4 mL/100mL) + Octinoxate (7 mL/100mL) + Octisalate (3 mL/100mL)CreamTopicalLg Household & Health Care Ltd.2010-04-142011-06-01US flag
O HUI white-skin science white calming maskDiacetyl benzoyl lathyrol (0.11 g/100g) + Macelignan (0.01 g/100g)LiquidTopicalLg Household & Health Care Ltd.2010-07-192011-07-19US flag
The History Of Whoo Gongjinhyang Mi Luxury BbDiacetyl benzoyl lathyrol (0.1 mL/100mL) + Octinoxate (5 mL/100mL)CreamTopicalLg Household & Health Care Ltd.2010-04-282011-04-28US flag
Unapproved/Other Products
NameIngredientsDosageRouteLabellerMarketing StartMarketing EndRegionImage
Gongjinhyang Seol Whitening IntensiveDiacetyl benzoyl lathyrol (0.11 mL/100mL)CreamTopicalLg Household & Health Care Ltd.2011-03-162012-03-16US flag
Gongjinhyang Seol Whitening Jinaek ProgramDiacetyl benzoyl lathyrol (0.1 mL/100mL)CreamTopicalLg Household & Health Care Ltd.2010-05-172011-05-17US flag
O HUI white-skin science white calming maskDiacetyl benzoyl lathyrol (0.11 g/100g) + Macelignan (0.01 g/100g)LiquidTopicalLg Household & Health Care Ltd.2010-07-192011-07-19US flag

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Prenol lipids
Sub Class
Diterpenoids
Direct Parent
Diterpenoids
Alternative Parents
Benzoic acid esters / Tricarboxylic acids and derivatives / Benzoyl derivatives / Alpha-acyloxy ketones / Ketones / Carboxylic acid esters / Organic oxides / Hydrocarbon derivatives
Substituents
Alpha-acyloxy ketone / Aromatic homopolycyclic compound / Benzenoid / Benzoate ester / Benzoic acid or derivatives / Benzoyl / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Diterpenoid
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
8986760I2S
CAS number
218916-52-0
InChI Key
JPYYWXPAHJBKJX-VWSFRBHVSA-N
InChI
InChI=1S/C31H38O7/c1-17-13-14-23-24(30(23,6)7)15-18(2)28(34)31(38-21(5)33)16-19(3)27(25(31)26(17)36-20(4)32)37-29(35)22-11-9-8-10-12-22/h8-12,15,19,23-27H,1,13-14,16H2,2-7H3/b18-15+/t19-,23-,24+,25-,26-,27-,31+/m0/s1
IUPAC Name
(1R,3E,5R,7S,11R,12R,13S,14S)-1,11-bis(acetyloxy)-3,6,6,14-tetramethyl-10-methylidene-2-oxotricyclo[10.3.0.0^{5,7}]pentadec-3-en-13-yl benzoate
SMILES
C[C@H]1C[C@@]2(OC(C)=O)[C@H]([C@H]1OC(=O)C1=CC=CC=C1)[C@@H](OC(C)=O)C(=C)CC[C@H]1[C@@H](\C=C(C)\C2=O)C1(C)C

References

General References
Not Available
PubChem Compound
10577938
PubChem Substance
347827957
ChemSpider
8753322
RxNav
1426391
ChEBI
136008
ChEMBL
CHEMBL552128
ZINC
ZINC000096903163

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
FormRouteStrength
CreamTopical0.1 mL/100mL
CreamTopical0.11 mL/100mL
LiquidTopical
CreamTopical
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.000363 mg/mLALOGPS
logP3.91ALOGPS
logP5.71Chemaxon
logS-6.2ALOGPS
pKa (Strongest Basic)-5.5Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area95.97 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity141.47 m3·mol-1Chemaxon
Polarizability55.46 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0002900000-2030bdd17b998ea31c4b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0300-1001930000-e6dbc3583d07176b471c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-6109720000-0130870e5610c44a0bd1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0001900000-ddc08eb968ded515031c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fy9-1208920000-df5976211c0dad254093
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0690-9100520000-9d0d2745f1761211a5bb
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-238.5612072
predicted
DarkChem Lite v0.1.0
[M-H]-228.8528072
predicted
DarkChem Lite v0.1.0
[M-H]-224.05379
predicted
DeepCCS 1.0 (2019)
[M+H]+239.7112072
predicted
DarkChem Lite v0.1.0
[M+H]+229.5480072
predicted
DarkChem Lite v0.1.0
[M+H]+225.94876
predicted
DeepCCS 1.0 (2019)
[M+Na]+238.9062072
predicted
DarkChem Lite v0.1.0
[M+Na]+228.7993072
predicted
DarkChem Lite v0.1.0
[M+Na]+231.8342
predicted
DeepCCS 1.0 (2019)

Drug created at December 03, 2015 16:51 / Updated at September 28, 2021 21:54