ID: ALA4581047

Max Phase: Preclinical

Molecular Formula: C27H30O17

Molecular Weight: 626.52

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1c(O)cc2oc(-c3ccc(O)c(O)c3)c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(=O)c2c1O

Standard InChI:  InChI=1S/C27H30O17/c1-39-21-12(32)5-13-15(17(21)34)18(35)22(20(41-13)9-2-3-10(30)11(31)4-9)43-25-23(19(36)16(33)14(6-28)42-25)44-26-24(37)27(38,7-29)8-40-26/h2-5,14,16,19,23-26,28-34,36-38H,6-8H2,1H3/t14-,16-,19+,23-,24+,25-,26+,27-/m1/s1

Standard InChI Key:  AZGULWNCWHTTRE-PEVVPEAFSA-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: 626.52

Molecular Weight (Monoisotopic): 626.1483

AlogP: -2.07

#Rotatable Bonds: 8

Polar Surface Area: 278.66

Molecular Species: NEUTRAL

HBA: 17

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 6.90

CX Basic pKa:

CX LogP: -1.58

CX LogD: -2.24

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.12

Np Likeness Score: 2.39

References

1. Stanković J, Gođevac D, Tešević V, Dajić-Stevanović Z, Ćirić A, Soković M, Novaković M..  (2019)  Antibacterial and Antibiofilm Activity of Flavonoid and Saponin Derivatives from Atriplex tatarica against Pseudomonas aeruginosa.,  82  (6): [PMID:31181926] [10.1021/acs.jnatprod.8b00970]

Source

Source(1):

• Scientific Literature