ID: ALA4852909

Max Phase: Preclinical

Molecular Formula: C31H32O15

Molecular Weight: 644.58

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C1C(O)=Cc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc3c(-c4ccc(O)c(O)c4)ccc1c23

Standard InChI:  InChI=1S/C31H32O15/c32-9-20-24(37)26(39)28(41)30(45-20)43-10-21-25(38)27(40)29(42)31(46-21)44-13-5-12-7-19(35)23(36)15-3-2-14(16(8-13)22(12)15)11-1-4-17(33)18(34)6-11/h1-8,20-21,24-35,37-42H,9-10H2/t20-,21-,24-,25-,26+,27+,28-,29-,30-,31-/m1/s1

Standard InChI Key:  WBFXXHRQXUWRDO-DYDXLFEJSA-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: 644.58

Molecular Weight (Monoisotopic): 644.1741

AlogP: -0.98

#Rotatable Bonds: 7

Polar Surface Area: 256.29

Molecular Species: NEUTRAL

HBA: 15

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.90

CX Basic pKa:

CX LogP: -0.91

CX LogD: -0.94

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.14

Np Likeness Score: 1.63

References

1. Norman EO, Hombsch S, Lever J, Brkljača R, White J, Gasser RB, Taki AC, Urban S..  (2021)  Phytochemical Profiling and Biological Testing of the Constituents of the Australian Plant Haemodorum brevisepalum.,  84  (11.0): [PMID:34780692] [10.1021/acs.jnatprod.1c00509]

Source

Source(1):

• Scientific Literature