12-deacetylscalaradial

ID: ALA520385

Chembl Id: CHEMBL520385

Cas Number: 77282-60-1

PubChem CID: 196021

Max Phase: Preclinical

Molecular Formula: C25H38O3

Molecular Weight: 386.58

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 12-Deacetylscalaradial | 77282-60-1|Desacetylscalaradial|12-deacetylscalaradial|CHEMBL520385|DTXSID80998532|12-Hydroxy-4b,7,7,10a,12a-pentamethyl-1,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysene-1,2-dicarbaldehyde|D-Homoandrost-16-ene-17,17a-dicarboxaldehyde, 12-hydroxy-4,4,8-trimethyl-, (5alpha,12alpha,17abeta)-

Canonical SMILES:  CC1(C)CCC[C@]2(C)[C@H]3C[C@H](O)[C@]4(C)[C@@H](C=O)C(C=O)=CC[C@H]4[C@]3(C)CC[C@@H]12

Standard InChI:  InChI=1S/C25H38O3/c1-22(2)10-6-11-23(3)18(22)9-12-24(4)19-8-7-16(14-26)17(15-27)25(19,5)21(28)13-20(23)24/h7,14-15,17-21,28H,6,8-13H2,1-5H3/t17-,18-,19-,20+,21-,23-,24-,25+/m0/s1

Standard InChI Key:  RZKMKRDUWZVLSO-MQHLBGOHSA-N

Alternative Forms

1. Parent:

   

   ALA520385

   Desacetylscalaradial

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: 386.58

Molecular Weight (Monoisotopic): 386.2821

AlogP: 4.97

#Rotatable Bonds: 2

Polar Surface Area: 54.37

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.90

CX LogD: 3.90

Aromatic Rings: ┄

Heavy Atoms: 28

QED Weighted: 0.68

Np Likeness Score: 3.11

References

1. Gavagnin M, Mollo E, Docimo T, Guo YW, Cimino G..  (2004)  Scalarane metabolites of the nudibranch Glossodoris rufomarginata and Its dietary sponge from the South China Sea.,  67  (12): [PMID:15620263] [10.1021/np040087s]

Source

Source(1):

• Scientific Literature