ID: ALA2431791

Max Phase: Preclinical

Molecular Formula: C20H22O6

Molecular Weight: 358.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@]12C[C@H](c3ccoc3)OC(=O)[C@@]1(O)CC[C@@]13COC(=O)[C@@H]1C=CC[C@@H]32

Standard InChI:  InChI=1S/C20H22O6/c1-18-9-14(12-5-8-24-10-12)26-17(22)20(18,23)7-6-19-11-25-16(21)13(19)3-2-4-15(18)19/h2-3,5,8,10,13-15,23H,4,6-7,9,11H2,1H3/t13-,14+,15+,18+,19+,20-/m0/s1

Standard InChI Key:  OAXALZWGNZKDGA-HZTOIDEUSA-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: 358.39

Molecular Weight (Monoisotopic): 358.1416

AlogP: 2.53

#Rotatable Bonds: 1

Polar Surface Area: 85.97

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.01

CX Basic pKa:

CX LogP: 1.87

CX LogD: 1.87

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.61

Np Likeness Score: 3.52

References

1. Bautista E, Toscano A, Calzada F, Díaz E, Yépez-Mulia L, Ortega A..  (2013)  Hydroxyclerodanes from Salvia shannoni.,  76  (10): [PMID:24099364] [10.1021/np400606g]

Source

Source(1):

• Scientific Literature