ID: ALA2431786

Max Phase: Preclinical

Molecular Formula: C20H22O7

Molecular Weight: 374.39

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C20H22O7/c1-18-7-14(10-3-5-24-8-10)27-17(22)11(18)2-4-19-9-25-16(21)12(19)6-13-15(26-13)20(18,19)23/h3,5,8,11-15,23H,2,4,6-7,9H2,1H3/t11-,12-,13+,14-,15+,18+,19-,20-/m1/s1

Standard InChI Key:  MKBTUVRUXJITOP-LPAUHLBQSA-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: 374.39

Molecular Weight (Monoisotopic): 374.1366

AlogP: 1.75

#Rotatable Bonds: 1

Polar Surface Area: 98.50

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.97

CX Basic pKa:

CX LogP: 0.99

CX LogD: 0.99

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.59

Np Likeness Score: 3.48

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