ID: ALA1223332

Max Phase: Preclinical

Molecular Formula: C25H34O8

Molecular Weight: 462.54

Molecule Type: Small molecule

Representations

Synonyms (1): Euroabienol
Synonyms from Alternative Forms(1):

Canonical SMILES:  COC(=O)[C@]1(C)CC[C@H](OC(C)=O)[C@]2(C)c3c(O)cc(C(C)C)cc3[C@H](O)[C@@H](OC(C)=O)[C@H]21

Standard InChI:  InChI=1S/C25H34O8/c1-12(2)15-10-16-19(17(28)11-15)25(6)18(32-13(3)26)8-9-24(5,23(30)31-7)22(25)21(20(16)29)33-14(4)27/h10-12,18,20-22,28-29H,8-9H2,1-7H3/t18-,20-,21+,22-,24+,25+/m0/s1

Standard InChI Key:  FEMTVABTBAWCEK-YTBAPPOLSA-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: 462.54

Molecular Weight (Monoisotopic): 462.2254

AlogP: 3.27

#Rotatable Bonds: 4

Polar Surface Area: 119.36

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.18

CX Basic pKa:

CX LogP: 3.01

CX LogD: 3.01

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.52

Np Likeness Score: 2.07

References

1. Radulović N, Denić M, Stojanović-Radić Z..  (2010)  Antimicrobial phenolic abietane diterpene from Lycopus europaeus L. (Lamiaceae).,  20  (17): [PMID:20674349] [10.1016/j.bmcl.2010.07.063]

Source

Source(1):

• Scientific Literature