stelliferin A

ID: ALA481847

Chembl Id: CHEMBL481847

PubChem CID: 10074564

Max Phase: Preclinical

Molecular Formula: C32H48O4

Molecular Weight: 496.73

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)/C(=C(C)/C=C/C=C(\C)[C@@H](O)CC=C(C)C)C(=O)C[C@@H]23)C1(C)C

Standard InChI:  InChI=1S/C32H48O4/c1-20(2)13-14-24(34)21(3)11-10-12-22(4)29-25(35)19-27-31(8)18-16-28(36-23(5)33)30(6,7)26(31)15-17-32(27,29)9/h10-13,24,26-28,34H,14-19H2,1-9H3/b12-10+,21-11+,29-22+/t24-,26-,27-,28-,31-,32-/m0/s1

Standard InChI Key:  JQQLGYJOHJVUFP-SOBFQGAKSA-N

Alternative Forms

1. Parent:

   

   ALA481847

   STELLIFERIN A

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: 496.73

Molecular Weight (Monoisotopic): 496.3553

AlogP: 7.29

#Rotatable Bonds: 6

Polar Surface Area: 63.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.25

CX LogD: 6.25

Aromatic Rings: ┄

Heavy Atoms: 36

QED Weighted: 0.18

Np Likeness Score: 3.25

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]

Source

Source(1):

• Scientific Literature