ID: ALA2272664

Max Phase: Preclinical

Molecular Formula: C30H42O12

Molecular Weight: 594.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)[C@H]1C[C@@H](O)[C@H](OC(=O)C(C)(C)OC(C)=O)[C@]21CO1

Standard InChI:  InChI=1S/C30H42O12/c1-15-10-23(39-17(3)32)29(13-37-16(2)31)21(28(15,7)22-11-19-8-9-36-25(19)40-22)12-20(34)24(30(29)14-38-30)41-26(35)27(5,6)42-18(4)33/h8-9,15,19-25,34H,10-14H2,1-7H3/t15-,19-,20-,21-,22+,23+,24+,25+,28+,29+,30-/m1/s1

Standard InChI Key:  ROLHZNATRGMXKR-LUYCMFIRSA-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: 594.65

Molecular Weight (Monoisotopic): 594.2676

AlogP: 2.19

#Rotatable Bonds: 7

Polar Surface Area: 156.42

Molecular Species: NEUTRAL

HBA: 12

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.19

CX LogD: 1.19

Aromatic Rings: 0

Heavy Atoms: 42

QED Weighted: 0.26

Np Likeness Score: 3.02

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