ID: ALA4464728

Max Phase: Preclinical

Molecular Formula: C35H50O15

Molecular Weight: 710.77

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C35H50O15/c1-6-33(5,44)13-8-11-21(4)30(43)50-34-14-16-45-32(48-31-25(41)24(40)23(39)22(17-37)46-31)26(34)35(18-38)28(49-35)27(34)47-29(42)20(3)10-7-9-19(2)12-15-36/h6,10-12,14,16,22-28,31-32,36-41,44H,1,7-9,13,15,17-18H2,2-5H3/b19-12+,20-10+,21-11+/t22-,23-,24+,25-,26+,27-,28+,31+,32+,33-,34+,35-/m1/s1

Standard InChI Key:  BPUZHYVVIBNUJW-PHSSMKOJSA-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: 710.77

Molecular Weight (Monoisotopic): 710.3150

AlogP: -0.04

#Rotatable Bonds: 16

Polar Surface Area: 234.43

Molecular Species: NEUTRAL

HBA: 15

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.20

CX Basic pKa:

CX LogP: 0.56

CX LogD: 0.56

Aromatic Rings: 0

Heavy Atoms: 50

QED Weighted: 0.05

Np Likeness Score: 2.86

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