Sphenostylisin A

ID: ALA4649115

PubChem CID: 72701838

Max Phase: Preclinical

Molecular Formula: C40H34O10

Molecular Weight: 674.70

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(C)(C)c1cc(C(=O)c2c(-c3cc(-c4cc5cc(C(C)(C)C=C)c(O)cc5oc4=O)c(O)cc3O)oc3cc(O)ccc23)c(O)cc1O

Standard InChI:  InChI=1S/C40H34O10/c1-7-39(3,4)26-12-19-11-23(38(48)50-33(19)18-32(26)46)22-14-25(30(44)16-28(22)42)37-35(21-10-9-20(41)13-34(21)49-37)36(47)24-15-27(40(5,6)8-2)31(45)17-29(24)43/h7-18,41-46H,1-2H2,3-6H3

Standard InChI Key:  HZPWQKKXZSNZJU-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4649115

   3-[5-[3-[2,4-Dihydroxy-5-(2-methylbut-3-en-2-yl)benzoyl]-6-hydroxy-1-benzofuran-2-yl]-2,4-dihydroxyphenyl]-7-hydroxy-6-(2-methylbut-3-en-2-yl)chromen-2-one

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: 674.70

Molecular Weight (Monoisotopic): 674.2152

AlogP: 8.26

#Rotatable Bonds: 8

Polar Surface Area: 181.80

Molecular Species: ACID

HBA: 10

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 6.46

CX Basic pKa: ┄

CX LogP: 8.84

CX LogD: 7.03

Aromatic Rings: 6

Heavy Atoms: 50

QED Weighted: 0.05

Np Likeness Score: 1.00

References

1. Banzato TP, Gubiani JR, Bernardi DI, Nogueira CR, Monteiro AF, Juliano FF, de Alencar SM, Pilli RA, Lima CA, Longato GB, Ferreira AG, Foglio MA, Carvalho JE, Vendramini-Costa DB, Berlinck RGS..  (2020)  Antiproliferative Flavanoid Dimers Isolated from Brazilian Red Propolis.,  83  (6): [PMID:32525315] [10.1021/acs.jnatprod.9b01136]

Source

Source(1):

• Scientific Literature