(R)-2-((3S,6R)-6-methyl-6-(2-((1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylenedecahydronaphthalen-1-yl)ethyl)-1,2-dioxan-3-yl)propanoic acid

ID: ALA517191

Chembl Id: CHEMBL517191

PubChem CID: 23425802

Max Phase: Preclinical

Molecular Formula: C24H40O4

Molecular Weight: 392.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C1CCC[C@H]2[C@](C)(CC[C@]3(C)CC[C@@H]([C@@H](C)C(=O)O)OO3)[C@@H](C)CC[C@]12C

Standard InChI:  InChI=1S/C24H40O4/c1-16-8-7-9-20-23(16,5)13-10-17(2)24(20,6)15-14-22(4)12-11-19(27-28-22)18(3)21(25)26/h17-20H,1,7-15H2,2-6H3,(H,25,26)/t17-,18+,19-,20+,22-,23+,24+/m0/s1

Standard InChI Key:  SQNNYRWDFNZPBJ-CMGFHMHLSA-N

Alternative Forms

1. Parent:

   

   ALA517191

   SIGMOSCEPTRELLIN C

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: 392.58

Molecular Weight (Monoisotopic): 392.2927

AlogP: 6.16

#Rotatable Bonds: 5

Polar Surface Area: 55.76

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.15

CX Basic pKa: ┄

CX LogP: 6.12

CX LogD: 3.05

Aromatic Rings: ┄

Heavy Atoms: 28

QED Weighted: 0.45

Np Likeness Score: 3.36

References

1. Sperry S, Valeriote FA, Corbett TH, Crews P..  (1998)  Isolation and cytotoxic evaluation of marine sponge-derived norterpene peroxides.,  61  (2): [PMID:9514009] [10.1021/np970467w]

Source

Source(1):

• Scientific Literature