Trihydroxycoprostanoic acid

ID: ALA2074975

PubChem CID: 70693178

Max Phase: Preclinical

Molecular Formula: C28H48O5

Molecular Weight: 464.69

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Trihydroxycoprostanoic acid | Trihydroxycoprostanoic acid|CHEMBL2074975

Canonical SMILES:  CC(C)CCC[C@@H](C)C1CC[C@H]2[C@@H]3[C@H](O)C[C@]4(C(=O)O)C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

Standard InChI:  InChI=1S/C28H48O5/c1-16(2)7-6-8-17(3)19-9-10-20-24-21(13-23(31)27(19,20)5)26(4)12-11-18(29)14-28(26,25(32)33)15-22(24)30/h16-24,29-31H,6-15H2,1-5H3,(H,32,33)/t17-,18-,19?,20+,21+,22-,23+,24+,26-,27-,28+/m1/s1

Standard InChI Key:  JIFNDZCDNLFAKC-FUMCEKOBSA-N

Molfile:  

     RDKit          2D

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    7.5883  -20.9418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  8 35  1  1
  7 36  1  6
M  END

Alternative Forms

1. Parent:

   

   ALA2074975

   TRIHYDROXYCOPROSTANOIC ACID

Molecule Features

Natural Product: Yes

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

Calculated Properties

Molecular Weight: 464.69

Molecular Weight (Monoisotopic): 464.3502

AlogP: 4.87

#Rotatable Bonds: 6

Polar Surface Area: 97.99

Molecular Species: ACID

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.35

CX Basic pKa: ┄

CX LogP: 4.47

CX LogD: 1.55

Aromatic Rings: ┄

Heavy Atoms: 33

QED Weighted: 0.45

Np Likeness Score: 2.34

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