ID: ALA473452

Max Phase: Preclinical

Molecular Formula: C32H48O5

Molecular Weight: 512.73

Molecule Type: Small molecule

Representations

Synonyms (1): (E/Z)-Stelliferin G
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC(=O)O[C@@H](CC=C(C)C)/C(C)=C/C=C/C(C)=C1\C(=O)C[C@H]2[C@@]3(C)CC[C@@H](O)[C@](C)(CO)[C@@H]3CC[C@]12C

Standard InChI:  InChI=1S/C32H48O5/c1-20(2)12-13-25(37-23(5)34)21(3)10-9-11-22(4)29-24(35)18-27-30(6)17-15-28(36)32(8,19-33)26(30)14-16-31(27,29)7/h9-12,25-28,33,36H,13-19H2,1-8H3/b11-9+,21-10+,29-22+/t25-,26+,27-,28+,30-,31-,32+/m0/s1

Standard InChI Key:  LRKJRNYRZIABOX-SVOIAGRFSA-N

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

Properties

Molecular Weight: 512.73

Molecular Weight (Monoisotopic): 512.3502

AlogP: 6.26

#Rotatable Bonds: 7

Polar Surface Area: 83.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.97

CX LogD: 4.97

Aromatic Rings: 0

Heavy Atoms: 37

QED Weighted: 0.18

Np Likeness Score: 3.14

References

1. Oku N, Matsunaga S, Wada Si, Watabe S, Fusetani N..  (2000)  New isomalabaricane triterpenes from the marine sponge Stelletta globostellata that induce morphological changes in rat fibroblasts.,  63  (2): [PMID:10691710] [10.1021/np990333d]

2. Meragelman KM, McKee TC, Boyd MR..  (2001)  New cytotoxic isomalabaricane triterpenes from the sponge Jaspis species.,  64  (3): [PMID:11277766] [10.1021/np000478g]

Source

Source(1):

• Scientific Literature