ID: ALA2431788

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@H]1CC[C@@]13COC(=O)[C@H]1CC=C[C@]32O

Standard InChI:  InChI=1S/C20H22O6/c1-18-9-15(12-5-8-24-10-12)26-17(22)13(18)4-7-19-11-25-16(21)14(19)3-2-6-20(18,19)23/h2,5-6,8,10,13-15,23H,3-4,7,9,11H2,1H3/t13-,14-,15-,18+,19-,20-/m1/s1

Standard InChI Key:  NCBODEBWXNRTHV-ARICWDBBSA-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: 13.53

CX Basic pKa:

CX LogP: 1.77

CX LogD: 1.77

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.61

Np Likeness Score: 3.39

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