3-epi-29-hydroxystelliferin A

ID: ALA479492

Chembl Id: CHEMBL479492

PubChem CID: 10504566

Max Phase: Preclinical

Molecular Formula: C30H46O4

Molecular Weight: 470.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)=CC[C@H](O)/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/C30H46O4/c1-19(2)11-12-22(32)20(3)9-8-10-21(4)27-23(33)17-25-28(5)16-14-26(34)30(7,18-31)24(28)13-15-29(25,27)6/h8-11,22,24-26,31-32,34H,12-18H2,1-7H3/b10-8+,20-9+,27-21+/t22-,24+,25-,26+,28-,29-,30+/m0/s1

Standard InChI Key:  MXUIOSVDOIQSRC-VEQFRMPZSA-N

Alternative Forms

1. Parent:

   

   ALA479492

   3-EPI-29-HYDROXYSTELLIFERIN 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: 470.69

Molecular Weight (Monoisotopic): 470.3396

AlogP: 5.69

#Rotatable Bonds: 6

Polar Surface Area: 77.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.53

CX LogD: 4.53

Aromatic Rings: ┄

Heavy Atoms: 34

QED Weighted: 0.26

Np Likeness Score: 3.28

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