ID: ALA2269696

Max Phase: Preclinical

Molecular Formula: C29H40O10

Molecular Weight: 548.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)C(=O)O[C@H]1CC(=O)[C@@H]2[C@@](C)(CCC3=CC(=O)OC3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2

Standard InChI:  InChI=1S/C29H40O10/c1-7-16(2)26(34)39-23-12-21(32)25-27(6,9-8-20-11-24(33)35-13-20)17(3)10-22(38-19(5)31)28(25,14-36-18(4)30)29(23)15-37-29/h11,16-17,22-23,25H,7-10,12-15H2,1-6H3/t16-,17+,22-,23-,25+,27-,28+,29+/m0/s1

Standard InChI Key:  XUXQPEZRTLXTOS-HSOKWXGPSA-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: 548.63

Molecular Weight (Monoisotopic): 548.2621

AlogP: 3.09

#Rotatable Bonds: 9

Polar Surface Area: 134.80

Molecular Species: NEUTRAL

HBA: 10

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.47

CX Basic pKa:

CX LogP: 2.98

CX LogD: 2.71

Aromatic Rings: 0

Heavy Atoms: 39

QED Weighted: 0.24

Np Likeness Score: 2.84

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]

Source

Source(1):

• Scientific Literature