Kabiramide C

Identification

Generic Name
Kabiramide C
DrugBank Accession Number
DB03616
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 946.1342
Monoisotopic: 945.531052133
Chemical Formula
C48H75N5O14
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
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Avoid life-threatening adverse drug events & improve clinical decision support.
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UActin, alpha skeletal muscleNot 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
Adverseeffects
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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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Prenol lipids
Sub Class
Terpene lactones
Direct Parent
Diterpene lactones
Alternative Parents
Diterpenoids / Macrolides and analogues / Oxazoles / Heteroaromatic compounds / Carboxylic acid esters / Secondary alcohols / Ketones / Lactones / Orthocarboxylic acid derivatives / Oxacyclic compounds
show 6 more
Substituents
Alcohol / Alkanolamine / Aromatic heteropolycyclic compound / Azacycle / Azole / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Dialkyl ether / Diterpene lactone
show 18 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
XYKNXOJYKRVXBX-ZAUPHERQSA-N
InChI
InChI=1S/C48H75N5O14/c1-27-19-33(66-48(49)58)21-43(57)67-41(22-40(60-9)28(2)15-16-37(55)30(4)44(61-10)29(3)17-18-53(7)26-54)32(6)39(59-8)13-12-14-42-50-35(24-63-42)46-52-36(25-65-46)47-51-34(23-64-47)45(62-11)31(5)38(56)20-27/h12,14,17-18,23-25,27-33,38-41,44-45,48,54,56,58H,13,15-16,19-22,26,49H2,1-11H3/b14-12+,18-17+/t27-,28-,29+,30-,31-,32+,33-,38-,39-,40-,41-,44+,45+,48+/m0/s1
IUPAC Name
(10R,11S,12S,14R,16S,20S,21R,22S,24E)-16-[(R)-amino(hydroxy)methoxy]-12-hydroxy-20-[(2S,3S,7R,8R,9R,10E)-11-[(hydroxymethyl)(methyl)amino]-2,8-dimethoxy-3,7,9-trimethyl-6-oxoundec-10-en-1-yl]-10,22-dimethoxy-11,14,21-trimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1²,⁵.1⁶,⁹]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-18-one
SMILES
[H]\C(=C(\[H])[C@@]([H])(C)[C@@]([H])(OC)[C@@]([H])(C)C(=O)CC[C@]([H])(C)[C@]([H])(C[C@]1([H])OC(=O)C[C@]([H])(C[C@]([H])(C)C[C@]([H])(O)[C@]([H])(C)[C@@]([H])(OC)C2=COC(=N2)C2=COC(=N2)C2=COC(=N2)\C([H])=C([H])\C[C@]([H])(OC)[C@@]1([H])C)O[C@]([H])(N)O)OC)N(C)CO

References

General References
Not Available
PubChem Compound
5288658
PubChem Substance
46505455
ChemSpider
4450775
ZINC
ZINC000263621247
PDBe Ligand
KAB
PDB Entries
1qz5 / 2q36 / 4k41

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 Solubility0.0231 mg/mLALOGPS
logP3.68ALOGPS
logP4.87ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)11.4ChemAxon
pKa (Strongest Basic)7.6ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area257.56 Å2ChemAxon
Rotatable Bond Count18ChemAxon
Refractivity268.12 m3·mol-1ChemAxon
Polarizability102.16 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8595
Blood Brain Barrier-0.637
Caco-2 permeable-0.6824
P-glycoprotein substrateSubstrate0.7613
P-glycoprotein inhibitor IInhibitor0.5098
P-glycoprotein inhibitor IIInhibitor0.6951
Renal organic cation transporterNon-inhibitor0.9275
CYP450 2C9 substrateNon-substrate0.8357
CYP450 2D6 substrateNon-substrate0.8279
CYP450 3A4 substrateSubstrate0.5543
CYP450 1A2 substrateNon-inhibitor0.8054
CYP450 2C9 inhibitorNon-inhibitor0.872
CYP450 2D6 inhibitorNon-inhibitor0.8867
CYP450 2C19 inhibitorNon-inhibitor0.8301
CYP450 3A4 inhibitorNon-inhibitor0.5698
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9673
Ames testNon AMES toxic0.6352
CarcinogenicityNon-carcinogens0.8659
BiodegradationNot ready biodegradable0.9663
Rat acute toxicity2.6831 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.903
hERG inhibition (predictor II)Non-inhibitor0.8607
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

Drugtargets2
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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Structural constituent of cytoskeleton
Specific Function
Actins are highly conserved proteins that are involved in various types of cell motility and are ubiquitously expressed in all eukaryotic cells.
Gene Name
ACTA1
Uniprot ID
P68133
Uniprot Name
Actin, alpha skeletal muscle
Molecular Weight
42050.67 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 on June 13, 2005 13:24 / Updated on June 12, 2020 16:52