ID: ALA2431790

Max Phase: Preclinical

Molecular Formula: C20H22O8

Molecular Weight: 390.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@]12C[C@H](c3ccoc3)OC(=O)[C@@]1(O)CC[C@@]13COC(=O)[C@]1(O)CC=C[C@]23O

Standard InChI:  InChI=1S/C20H22O8/c1-16-9-13(12-3-8-26-10-12)28-15(22)18(16,23)7-6-17-11-27-14(21)19(17,24)4-2-5-20(16,17)25/h2-3,5,8,10,13,23-25H,4,6-7,9,11H2,1H3/t13-,16+,17-,18+,19-,20+/m1/s1

Standard InChI Key:  ZMMCCMCKTVVKPF-BHPSNQOYSA-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: 390.39

Molecular Weight (Monoisotopic): 390.1315

AlogP: 0.76

#Rotatable Bonds: 1

Polar Surface Area: 126.43

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.54

CX Basic pKa:

CX LogP: 0.28

CX LogD: 0.28

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.47

Np Likeness Score: 3.11

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