(S)-6-hydroxy-6-((3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-3-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enal

ID: ALA3542263

PubChem CID: 118753418

Max Phase: Preclinical

Molecular Formula: C36H60O9

Molecular Weight: 636.87

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C(C=O)=C\CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C

Standard InChI:  InChI=1S/C36H60O9/c1-20(18-37)9-8-13-36(7,43)21-10-15-35(6)27(21)22(39)17-25-33(4)14-12-26(32(2,3)24(33)11-16-34(25,35)5)45-31-30(42)29(41)28(40)23(19-38)44-31/h9,18,21-31,38-43H,8,10-17,19H2,1-7H3/b20-9+/t21-,22+,23+,24-,25+,26-,27-,28+,29-,30+,31-,33-,34+,35+,36-/m0/s1

Standard InChI Key:  HVTKYGRXZLMFIX-QPBBTJJSSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3542263

   ---

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

Calculated Properties

Molecular Weight: 636.87

Molecular Weight (Monoisotopic): 636.4237

AlogP: 3.50

#Rotatable Bonds: 8

Polar Surface Area: 156.91

Molecular Species: NEUTRAL

HBA: 9

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.21

CX Basic pKa: ┄

CX LogP: 2.79

CX LogD: 2.79

Aromatic Rings: ┄

Heavy Atoms: 45

QED Weighted: 0.13

Np Likeness Score: 3.14

References

1. Li L, Chen X, Zhou J, Zhong D..  (2012)  In vitro studies on the oxidative metabolism of 20(s)-ginsenoside Rh2 in human, monkey, dog, rat, and mouse liver microsomes, and human liver s9.,  40  (10): [PMID:22829543] [10.1124/dmd.112.046995]

Source

Source(1):

• Scientific Literature