Albanol B

ID: ALA4637788

PubChem CID: 10415366

Max Phase: Preclinical

Molecular Formula: C34H22O8

Molecular Weight: 558.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc2c3c(c1)-c1c(O)cc(-c4cc5ccc(O)cc5o4)cc1O[C@@]3(c1ccc(O)cc1O)Oc1cc(O)ccc1-2

Standard InChI:  InChI=1S/C34H22O8/c1-16-8-23-22-6-4-21(37)15-30(22)41-34(25-7-5-19(35)13-26(25)38)33(23)24(9-16)32-27(39)10-18(12-31(32)42-34)28-11-17-2-3-20(36)14-29(17)40-28/h2-15,35-39H,1H3/t34-/m1/s1

Standard InChI Key:  SMHBZVSVLIBGGO-UUWRZZSWSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4637788

   (1S)-1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14,16,18-nonaene-5,15-diol

Molecule Features

Natural Product: Yes

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

Calculated Properties

Molecular Weight: 558.54

Molecular Weight (Monoisotopic): 558.1315

AlogP: 7.26

#Rotatable Bonds: 2

Polar Surface Area: 132.75

Molecular Species: NEUTRAL

HBA: 8

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.30

CX Basic pKa: ┄

CX LogP: 7.54

CX LogD: 7.49

Aromatic Rings: 6

Heavy Atoms: 42

QED Weighted: 0.15

Np Likeness Score: 1.23

References

1. Heger V, Benesova B, Viskupicova J, Majekova M, Zoofishan Z, Hunyadi A, Horakova L..  (2020)  Phenolic Compounds from Morus nigra Regulate Viability and Apoptosis of Pancreatic β-Cells Possibly via SERCA Activity.,  11  (5): [PMID:32435418] [10.1021/acsmedchemlett.0c00047]

Source

Source(1):

• Scientific Literature