6'-O-menthiafoloylmussaenosidic acid-11-(5-O-beta-D-fructopyranosyl)ester

ID: ALA4467289

PubChem CID: 155531952

Max Phase: Preclinical

Molecular Formula: C32H48O17

Molecular Weight: 704.72

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C[C@@](C)(O)CC/C=C(\C)C(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C(C(=O)O[C@@H]3CO[C@](O)(CO)[C@@H](O)[C@@H]3O)[C@H]3CC[C@](C)(O)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C32H48O17/c1-5-30(3,41)9-6-7-15(2)26(39)44-12-18-21(34)23(36)24(37)29(48-18)49-28-20-16(8-10-31(20,4)42)17(11-45-28)27(40)47-19-13-46-32(43,14-33)25(38)22(19)35/h5,7,11,16,18-25,28-29,33-38,41-43H,1,6,8-10,12-14H2,2-4H3/b15-7+/t16-,18-,19-,20-,21-,22-,23+,24-,25+,28+,29+,30-,31+,32-/m1/s1

Standard InChI Key:  GLPBHAYGDOGJOS-CXKGXZPXSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4467289

   ---

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

Calculated Properties

Molecular Weight: 704.72

Molecular Weight (Monoisotopic): 704.2892

AlogP: -2.62

#Rotatable Bonds: 12

Polar Surface Area: 271.59

Molecular Species: NEUTRAL

HBA: 17

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.29

CX Basic pKa: ┄

CX LogP: -1.16

CX LogD: -1.16

Aromatic Rings: ┄

Heavy Atoms: 49

QED Weighted: 0.06

Np Likeness Score: 2.68

References

1. Beladjila KA, Berrehal D, Kabouche Z, Germanò MP, D'Angelo V, De Tommasi N, D'Andrea F, Braca A, De Leo M..  (2019)  Antiangiogenic Activity of Compounds Isolated from Anarrhinum pedatum.,  82  (3): [PMID:30835462] [10.1021/acs.jnatprod.8b00893]

Source

Source(1):

• Scientific Literature