ID: ALA4866957

Max Phase: Preclinical

Molecular Formula: C30H42O11

Molecular Weight: 578.66

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]43CO)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1

Standard InChI:  InChI=1S/C30H42O11/c1-28-11-20(33)23-19(30(28,38)9-7-18(28)15-2-5-22(34)39-13-15)4-3-16-10-17(6-8-29(16,23)14-32)40-27-26(37)25(36)24(35)21(12-31)41-27/h2,5,10,13,17-21,23-27,31-33,35-38H,3-4,6-9,11-12,14H2,1H3/t17-,18+,19+,20-,21+,23+,24+,25-,26+,27+,28+,29+,30-/m0/s1

Standard InChI Key:  XOMLCGRQUAAWNH-AZBKCQEPSA-N

Molecule Features

Natural Product: No

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: 578.66

Molecular Weight (Monoisotopic): 578.2727

AlogP: -0.07

#Rotatable Bonds: 5

Polar Surface Area: 190.28

Molecular Species: NEUTRAL

HBA: 11

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.20

CX Basic pKa:

CX LogP: -1.33

CX LogD: -1.33

Aromatic Rings: 1

Heavy Atoms: 41

QED Weighted: 0.23

Np Likeness Score: 2.71

References

1. Langat L, Langat MK, Wetschnig W, Knirsch W, Mulholland DA..  (2021)  Antiproliferative Bufadienolides from the Bulbs of Drimia altissima.,  84  (3.0): [PMID:33478223] [10.1021/acs.jnatprod.0c01079]

Source

Source(1):

• Scientific Literature