(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-((S)-2,6-dihydroxy-6-methylheptan-2-yl)-4,4,8,10,14-pentamethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol

ID: ALA4750357

Chembl Id: CHEMBL4750357

Cas Number: 66007-91-8

PubChem CID: 102190079

Max Phase: Preclinical

Molecular Formula: C30H54O4

Molecular Weight: 478.76

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(O)CCC[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(C)(C)[C@@H]3CC[C@]12C

Standard InChI:  InChI=1S/C30H54O4/c1-25(2,33)13-9-14-30(8,34)19-10-16-29(7)24(19)20(31)18-22-27(5)15-12-23(32)26(3,4)21(27)11-17-28(22,29)6/h19-24,31-34H,9-18H2,1-8H3/t19-,20+,21-,22+,23-,24-,27-,28+,29+,30-/m0/s1

Standard InChI Key:  VKYVIIIEJKSVBR-XNWPAUOFSA-N

Alternative Forms

1. Parent:

   

   ALA4750357

   (3beta,12beta)-Dammarane-3,12,20,25-tetrol

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 478.76

Molecular Weight (Monoisotopic): 478.4022

AlogP: 5.70

#Rotatable Bonds: 5

Polar Surface Area: 80.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.47

CX LogD: 4.47

Aromatic Rings: ┄

Heavy Atoms: 34

QED Weighted: 0.41

Np Likeness Score: 2.82

References

1. Cheng Y,Li R,Lin Z,Chen F,Dai J,Zhu Z,Chen L,Zhao Y.  (2020)  Structure-activity relationship analysis of dammarane-type natural products as muscle-type creatine kinase activators.,  30  (17.0): [PMID:32738969] [10.1016/j.bmcl.2020.127364]

Source

Source(1):

• Scientific Literature