ID: ALA4439234

Max Phase: Preclinical

Molecular Formula: C20H30O3

Molecular Weight: 318.46

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C1CC[C@@H]2C(C)(C)[C@@H](O)CC[C@@]2(C)[C@@H]1C[C@H]1OC(=O)C=C1C

Standard InChI:  InChI=1S/C20H30O3/c1-12-6-7-16-19(3,4)17(21)8-9-20(16,5)14(12)11-15-13(2)10-18(22)23-15/h10,14-17,21H,1,6-9,11H2,2-5H3/t14-,15-,16-,17+,20+/m1/s1

Standard InChI Key:  KYUNUNFBPZMSAD-PANQXIRQSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 318.46

Molecular Weight (Monoisotopic): 318.2195

AlogP: 4.02

#Rotatable Bonds: 2

Polar Surface Area: 46.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.40

CX Basic pKa:

CX LogP: 3.92

CX LogD: 3.92

Aromatic Rings: 0

Heavy Atoms: 23

QED Weighted: 0.62

Np Likeness Score: 3.43

References

1. Castillo QA, Triana J, Eiroa JL, Calcul L, Rivera E, Wojtas L, Padrón JM, Padrón JM, Boberieth L, Keramane M, Abel-Santos E, Báez LA, Germosén EA..  (2016)  ent-Labdane Diterpenoids from the Aerial Parts of Eupatorium obtusissmum.,  79  (4): [PMID:27023255] [10.1021/acs.jnatprod.5b00954]

Source

Source(1):

• Scientific Literature