NAV

Soraphen A

Identification

Generic Name
Soraphen A
DrugBank Accession Number
DB02859
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 520.6549
Monoisotopic: 520.303618384
Chemical Formula
C29H44O8
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UAcetyl-CoA carboxylase 2Not AvailableHumans
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
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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
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.
Kingdom
Organic compounds
Super Class
Phenylpropanoids and polyketides
Class
Macrolides and analogues
Sub Class
Not Available
Direct Parent
Macrolides and analogues
Alternative Parents
Oxanes / Monosaccharides / Benzene and substituted derivatives / Secondary alcohols / Lactones / Hemiacetals / Carboxylic acid esters / Oxacyclic compounds / Monocarboxylic acids and derivatives / Dialkyl ethers
show 3 more
Substituents
Alcohol / Aromatic heteropolycyclic compound / Benzenoid / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Dialkyl ether / Ether / Hemiacetal / Hydrocarbon derivative
show 12 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
ether, olefinic compound, cyclic hemiketal, macrolide (CHEBI:9200)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
122547-72-2
InChI Key
WPMGNXPRKGXGBO-OFQQMTDKSA-N
InChI
InChI=1S/C29H44O8/c1-18-16-17-24(34-5)23(33-4)15-11-10-14-22(21-12-8-7-9-13-21)36-28(31)20(3)29(32)27(35-6)25(30)19(2)26(18)37-29/h7-9,12-13,16-20,22-27,30,32H,10-11,14-15H2,1-6H3/b17-16+/t18-,19-,20+,22-,23-,24+,25-,26-,27+,29+/m0/s1
IUPAC Name
(1R,2S,5S,10S,11R,12E,14S,15S,16S,17S,18R)-1,17-dihydroxy-10,11,18-trimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one
SMILES
[H]\C1=C([H])/[C@@]([H])(OC)[C@]([H])(CCCC[C@]([H])(OC(=O)[C@@]([H])(C)[C@@]2(O)O[C@]([H])([C@@]([H])(C)[C@]([H])(O)[C@@]2([H])OC)[C@@]1([H])C)C1=CC=CC=C1)OC

References

General References
Not Available
KEGG Compound
C11300
PubChem Compound
5281897
PubChem Substance
46505293
ChemSpider
4943557
ChEBI
9200
ChEMBL
CHEMBL1235782
PDBe Ligand
S1A
PDB Entries
1w96 / 3gid / 3jrx

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00916 mg/mLALOGPS
logP3.67ALOGPS
logP4.49Chemaxon
logS-4.8ALOGPS
pKa (Strongest Acidic)10.6Chemaxon
pKa (Strongest Basic)-3.4Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area103.68 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity139.94 m3·mol-1Chemaxon
Polarizability57.92 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.6457
Blood Brain Barrier-0.7211
Caco-2 permeable+0.565
P-glycoprotein substrateSubstrate0.7352
P-glycoprotein inhibitor IInhibitor0.5236
P-glycoprotein inhibitor IIInhibitor0.8192
Renal organic cation transporterNon-inhibitor0.8852
CYP450 2C9 substrateNon-substrate0.7598
CYP450 2D6 substrateNon-substrate0.8539
CYP450 3A4 substrateSubstrate0.6265
CYP450 1A2 substrateNon-inhibitor0.9292
CYP450 2C9 inhibitorNon-inhibitor0.9282
CYP450 2D6 inhibitorNon-inhibitor0.9311
CYP450 2C19 inhibitorNon-inhibitor0.9089
CYP450 3A4 inhibitorNon-inhibitor0.6529
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8432
Ames testNon AMES toxic0.878
CarcinogenicityNon-carcinogens0.935
BiodegradationNot ready biodegradable0.9671
Rat acute toxicity3.0223 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9871
hERG inhibition (predictor II)Non-inhibitor0.7093
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

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Details1. Acetyl-CoA carboxylase 2
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
Catalyzes the ATP-dependent carboxylation of acetyl-CoA to malonyl-CoA. Carries out three functions: biotin carboxyl carrier protein, biotin carboxylase and carboxyltransferase. Involved in inhibit...
Gene Name
ACACB
Uniprot ID
O00763
Uniprot Name
Acetyl-CoA carboxylase 2
Molecular Weight
276538.575 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52