Glycotrihydroxycoprostanoic acid

Names and Identifiers

Synonyms: Glycotrihydroxycoprostanoic acid | CHEMBL2074914|GLYCOTRIHYDROXYCOPROSTANOIC ACID

Canonical SMILES: CC(CC(=O)NCC(=O)O)[C@H]1CC[C@@H]2C1[C@@H](O)C[C@@H]1C3CC[C@@H](O)CC3C[C@@H](O)[C@H]12

Standard InChI: InChI=1S/C23H37NO6/c1-11(6-20(28)24-10-21(29)30)14-4-5-16-22(14)19(27)9-17-15-3-2-13(25)7-12(15)8-18(26)23(16)17/h11-19,22-23,25-27H,2-10H2,1H3,(H,24,28)(H,29,30)/t11?,12?,13-,14-,15?,16-,17-,18-,19+,22?,23+/m1/s1

Standard InChI Key: GUVRLDKSXFOJQG-IZAZUBEMSA-N

Molfile:

     RDKit          2D

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  1  2  1  0
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  9 23  1  6
  4 24  1  6
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 25 26  1  0
 21 27  2  0
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  8 31  1  1
  7 32  1  6
 14 33  1  6
M  END

Alternative Forms

Parent:

ALA2074914
GLYCOTRIHYDROXYCOPROSTANOIC ACID

Associated Targets(non-human)

Slco1a1 Solute carrier organic anion transporter family member 1A1 (265 Activities)

Discover Target: Slco1a1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Molecule Features

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 423.55	Molecular Weight (Monoisotopic): 423.2621	AlogP: 1.39	#Rotatable Bonds: 5
Polar Surface Area: 127.09	Molecular Species: ACID	HBA: 5	HBD: 5
#RO5 Violations: ┄	HBA (Lipinski): 7	HBD (Lipinski): 5	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 3.84	CX Basic pKa: ┄	CX LogP: 0.25	CX LogD: -2.99
Aromatic Rings: ┄	Heavy Atoms: 30	QED Weighted: 0.45	Np Likeness Score: 1.32

References

1. Hata S, Wang P, Eftychiou N, Ananthanarayanan M, Batta A, Salen G, Pang KS, Wolkoff AW.. (2003) Substrate specificities of rat oatp1 and ntcp: implications for hepatic organic anion uptake., 285 (1): [PMID:12842829] [10.1152/ajpgi.00352.2002]

Source

Source(1):

TP-search Transporter Database