ID: ALA5286606

Max Phase: Preclinical

Molecular Formula: C56H42O12

Molecular Weight: 906.94

Representations

Canonical SMILES:  Oc1ccc([C@H]2c3c(O)cc(O)cc3[C@@H]3c4c(cc(O)cc4[C@H]4[C@@H](c5ccc(O)cc5)c5c(O)cc(O)cc5[C@H]5c6c(cc(O)cc6[C@H]24)O[C@@H]5c2ccc(O)cc2)O[C@H]3c2ccc(O)cc2)cc1

Standard InChI:  InChI=1S/C56H42O12/c57-29-9-1-25(2-10-29)45-47-37(17-33(61)21-41(47)65)53-50-40(20-36(64)24-44(50)68-55(53)27-5-13-31(59)14-6-27)52-46(26-3-11-30(58)12-4-26)48-38(18-34(62)22-42(48)66)54-49-39(51(45)52)19-35(63)23-43(49)67-56(54)28-7-15-32(60)16-8-28/h1-24,45-46,51-66H/t45-,46-,51-,52+,53-,54+,55+,56-/m0/s1

Standard InChI Key:  KXQWNDQYZPWZPI-YITMPREYSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 906.94

Molecular Weight (Monoisotopic): 906.2676

AlogP: 10.43

#Rotatable Bonds: 4

Polar Surface Area: 220.76

Molecular Species: NEUTRAL

HBA: 12

HBD: 10

#RO5 Violations: 4

HBA (Lipinski): 12

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 8.69

CX Basic pKa:

CX LogP: 10.43

CX LogD: 10.41

Aromatic Rings: 8

Heavy Atoms: 68

QED Weighted: 0.08

Np Likeness Score: 0.80

References

1. Mattio LM, Catinella G, Pinto A, Dallavalle S..  (2020)  Natural and nature-inspired stilbenoids as antiviral agents.,  202  [PMID:32652408] [10.1016/j.ejmech.2020.112541]

Source

Source(1):

• Scientific Literature