ID: ALA2269684

Max Phase: Preclinical

Molecular Formula: C31H44O12

Molecular Weight: 608.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@@](C)(OC(C)=O)C(=O)O[C@H]1[C@H](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/C31H44O12/c1-8-28(6,43-19(5)34)27(36)42-25-21(35)13-22-29(7,23-12-20-9-10-37-26(20)41-23)16(2)11-24(40-18(4)33)30(22,14-38-17(3)32)31(25)15-39-31/h9-10,16,20-26,35H,8,11-15H2,1-7H3/t16-,20-,21-,22-,23+,24+,25+,26+,28-,29+,30+,31-/m1/s1

Standard InChI Key:  QJRGPOZOQFQNIW-NFIVMRKVSA-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: 608.68

Molecular Weight (Monoisotopic): 608.2833

AlogP: 2.58

#Rotatable Bonds: 8

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: 1.71

CX LogD: 1.71

Aromatic Rings: 0

Heavy Atoms: 43

QED Weighted: 0.24

Np Likeness Score: 3.08

References

1. Nishida R, Kawai K, Amano T, Kuwahara Y.  (2004)  Pharmacophagous feeding stimulant activity of neo-clerodane diterpenoids for the turnip sawfly, Athalia rosae ruficornis,  32  (1): [10.1016/S0305-1978(03)00160-1]

2. 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