ID: ALA2269698

Max Phase: Preclinical

Molecular Formula: C34H48O11

Molecular Weight: 632.75

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C=C(\C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]2(COC(C)=O)[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C[C@H](OC(=O)[C@@H](C)CC)C3=CC(=O)OC3)[C@@H]12

Standard InChI:  InChI=1S/C34H48O11/c1-9-19(3)30(38)44-25-11-12-33(17-42-33)34(18-41-22(6)35)27(43-23(7)36)13-21(5)32(8,29(25)34)15-26(24-14-28(37)40-16-24)45-31(39)20(4)10-2/h9,14,20-21,25-27,29H,10-13,15-18H2,1-8H3/b19-9+/t20-,21+,25+,26-,27-,29+,32-,33-,34+/m0/s1

Standard InChI Key:  JTNPKPFJZRMAJE-FKSBINAYSA-N

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

Properties

Molecular Weight: 632.75

Molecular Weight (Monoisotopic): 632.3197

AlogP: 4.40

#Rotatable Bonds: 11

Polar Surface Area: 144.03

Molecular Species: ACID

HBA: 11

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.59

CX Basic pKa:

CX LogP: 4.50

CX LogD: 2.71

Aromatic Rings: 0

Heavy Atoms: 45

QED Weighted: 0.14

Np Likeness Score: 3.21

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. Amano T, Nishida R, Kuwahara Y.  (1997)  Ajugatakasins A and B, New Diterpenoids fromAjuga decumbens, and Feeding Stimulative Activity of Related Neoclerodane Analogs toward the Turnip Sawfly,  61  (9): [10.1271/bbb.61.1518]

Source

Source(1):

• Scientific Literature