ID: ALA2272663

Max Phase: Preclinical

Molecular Formula: C33H46O13

Molecular Weight: 650.72

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@@](C)(OC(C)=O)C(=O)O[C@H]1[C@H](OC(C)=O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2

Standard InChI:  InChI=1S/C33H46O13/c1-9-30(7,46-21(6)37)29(38)45-27-23(42-19(4)35)14-24-31(8,25-13-22-10-11-39-28(22)44-25)17(2)12-26(43-20(5)36)32(24,15-40-18(3)34)33(27)16-41-33/h10-11,17,22-28H,9,12-16H2,1-8H3/t17-,22-,23-,24-,25+,26+,27+,28+,30-,31+,32+,33-/m1/s1

Standard InChI Key:  FZLSSDKLGAXMGB-YOTBVQROSA-N

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

Properties

Molecular Weight: 650.72

Molecular Weight (Monoisotopic): 650.2938

AlogP: 3.15

#Rotatable Bonds: 9

Polar Surface Area: 162.49

Molecular Species: NEUTRAL

HBA: 13

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.15

CX LogD: 2.15

Aromatic Rings: 0

Heavy Atoms: 46

QED Weighted: 0.20

Np Likeness Score: 2.83

References

1. Krishna Kumari GN, Balachandran J, Aravind S, Ganesh MR..  (2003)  Antifeedant and growth inhibitory effects of some neo-clerodane diterpenoids isolated from Clerodendron species (Verbenaceae) on Earias vitella and Spodoptera litura.,  51  (6): [PMID:12617583] [10.1021/jf025920a]

Source

Source(1):

• Scientific Literature