casearvestrin B

ID: ALA463340

Chembl Id: CHEMBL463340

PubChem CID: 44584132

Max Phase: Preclinical

Molecular Formula: C29H42O8

Molecular Weight: 518.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C/C(C)=C/C[C@]1(C)[C@H](C)C[C@H](O)[C@]23C(=C[C@@H](OC(=O)C(C)CC)C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O

Standard InChI:  InChI=1S/C29H42O8/c1-9-16(3)11-12-28(8)18(5)13-24(32)29-22(26(34-19(6)30)37-27(29)35-20(7)31)14-21(15-23(28)29)36-25(33)17(4)10-2/h9,11,14,17-18,21,23-24,26-27,32H,1,10,12-13,15H2,2-8H3/b16-11+/t17?,18-,21-,23+,24+,26+,27-,28-,29+/m1/s1

Standard InChI Key:  FGGPIWICAGRSLN-JMBHAKSGSA-N

Alternative Forms

1. Parent:

   

   ALA463340

   CASEARVESTRIN B

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: 518.65

Molecular Weight (Monoisotopic): 518.2880

AlogP: 4.62

#Rotatable Bonds: 8

Polar Surface Area: 108.36

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.50

CX LogD: 4.50

Aromatic Rings: ┄

Heavy Atoms: 37

QED Weighted: 0.21

Np Likeness Score: 3.48

References

1. Oberlies NH, Burgess JP, Navarro HA, Pinos RE, Fairchild CR, Peterson RW, Soejarto DD, Farnsworth NR, Kinghorn AD, Wani MC, Wall ME..  (2002)  Novel bioactive clerodane diterpenoids from the leaves and twigs of Casearia sylvestris.,  65  (2): [PMID:11858737] [10.1021/np010459m]

Source

Source(1):

• Scientific Literature