perviridisinol B

ID: ALA2331816

PubChem CID: 71658235

Max Phase: Preclinical

Molecular Formula: C30H48O3

Molecular Weight: 456.71

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Perviridisinol B | Perviridisinol B|CHEMBL2331816

Canonical SMILES:  CC(C)=C[C@H]1OC[C@@H]([C@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)[C@@H]1O

Standard InChI:  InChI=1S/C30H48O3/c1-18(2)15-21-25(32)19(16-33-21)20-9-11-28(6)23-8-7-22-26(3,4)24(31)10-12-29(22)17-30(23,29)14-13-27(20,28)5/h15,19-25,31-32H,7-14,16-17H2,1-6H3/t19-,20+,21+,22-,23-,24-,25-,27+,28-,29+,30-/m0/s1

Standard InChI Key:  XCEVATPMSVPKCQ-XFQKVXLTSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2331816

   PERVIRIDISINOL B

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: 456.71

Molecular Weight (Monoisotopic): 456.3603

AlogP: 6.13

#Rotatable Bonds: 2

Polar Surface Area: 49.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.81

CX Basic pKa: ┄

CX LogP: 5.09

CX LogD: 5.09

Aromatic Rings: ┄

Heavy Atoms: 33

QED Weighted: 0.49

Np Likeness Score: 3.06

References

1. Pan L, Acuña UM, Li J, Jena N, Ninh TN, Pannell CM, Chai H, Fuchs JR, Carcache de Blanco EJ, Soejarto DD, Kinghorn AD..  (2013)  Bioactive flavaglines and other constituents isolated from Aglaia perviridis.,  76  (3): [PMID:23301897] [10.1021/np3007588]

Source

Source(1):

• Scientific Literature