ID: ALA4467271

Max Phase: Preclinical

Molecular Formula: C25H36O12

Molecular Weight: 528.55

Molecule Type: Unknown

Representations

Canonical SMILES:  C/C(=C\CO)CC/C=C(\C)C(=O)O[C@@H]1[C@@H]2O[C@]2(C)[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C[C@@]12O

Standard InChI:  InChI=1S/C25H36O12/c1-12(7-9-26)5-4-6-13(2)21(31)35-20-19-24(3,37-19)18-23(33-10-8-25(18,20)32)36-22-17(30)16(29)15(28)14(11-27)34-22/h6-8,10,14-20,22-23,26-30,32H,4-5,9,11H2,1-3H3/b12-7+,13-6+/t14-,15-,16+,17-,18-,19+,20-,22+,23+,24-,25+/m1/s1

Standard InChI Key:  FDJDEDBOZYHHNN-AZRFMYTFSA-N

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

Properties

Molecular Weight: 528.55

Molecular Weight (Monoisotopic): 528.2207

AlogP: -1.23

#Rotatable Bonds: 9

Polar Surface Area: 187.90

Molecular Species: NEUTRAL

HBA: 12

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.10

CX Basic pKa:

CX LogP: -1.12

CX LogD: -1.12

Aromatic Rings: 0

Heavy Atoms: 37

QED Weighted: 0.09

Np Likeness Score: 3.17

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