Miyabenol A

ID: ALA5280165

Chembl Id: CHEMBL5280165

Max Phase: Preclinical

Molecular Formula: C56H42O12

Molecular Weight: 906.94

Names and Identifiers

Canonical SMILES:  Oc1ccc([C@H]2Oc3cc(O)cc([C@@H]4c5c(/C=C/c6ccc(O)c(O)c6)cc(O)cc5O[C@H]4c4ccc(O)cc4)c3[C@@H]2c2cccc3c2[C@@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)cc2)O3)cc1

Standard InChI:  InChI=1S/C56H42O12/c57-34-13-7-29(8-14-34)54-49(33-22-37(60)24-38(61)23-33)50-41(2-1-3-45(50)66-54)52-51-42(25-40(63)27-47(51)68-55(52)30-9-15-35(58)16-10-30)53-48-32(6-4-28-5-19-43(64)44(65)20-28)21-39(62)26-46(48)67-56(53)31-11-17-36(59)18-12-31/h1-27,49,52-65H/b6-4+/t49-,52+,53-,54+,55-,56+/m1/s1

Standard InChI Key:  KJQQENBFYRLRRW-KCEVTVFQSA-N

Alternative Forms

1. Parent:

   

   ALA5280165

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 906.94

Molecular Weight (Monoisotopic): 906.2676

AlogP: 11.00

#Rotatable Bonds: 8

Polar Surface Area: 209.76

Molecular Species: NEUTRAL

HBA: 12

HBD: 9

#RO5 Violations: 4

HBA (Lipinski): 12

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 8.43

CX Basic pKa:

CX LogP: 11.08

CX LogD: 11.03

Aromatic Rings: 8

Heavy Atoms: 68

QED Weighted: 0.05

Np Likeness Score: 0.96

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