ID: ALA4467432

Max Phase: Preclinical

Molecular Formula: C34H44O19

Molecular Weight: 756.71

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C34H44O19/c1-15-24(42)25(43)26(44)31(49-15)52-28-27(51-23(41)7-4-16-2-5-18(37)20(39)10-16)22(12-35)50-32(47-9-8-17-3-6-19(38)21(40)11-17)29(28)53-33-30(45)34(46,13-36)14-48-33/h2-7,10-11,15,22,24-33,35-40,42-46H,8-9,12-14H2,1H3/b7-4+/t15-,22+,24-,25+,26+,27+,28-,29+,30-,31-,32+,33-,34+/m0/s1

Standard InChI Key:  UXPCJXXUGGXVGI-PQYLUDDISA-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: 756.71

Molecular Weight (Monoisotopic): 756.2477

AlogP: -2.55

#Rotatable Bonds: 13

Polar Surface Area: 304.21

Molecular Species: NEUTRAL

HBA: 19

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 19

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.01

CX Basic pKa:

CX LogP: -0.46

CX LogD: -0.47

Aromatic Rings: 2

Heavy Atoms: 53

QED Weighted: 0.06

Np Likeness Score: 1.96

References

1. Kishore N, Kumar P, Shanker K, Verma AK..  (2019)  Human disorders associated with inflammation and the evolving role of natural products to overcome.,  179  [PMID:31255927] [10.1016/j.ejmech.2019.06.034]

Source

Source(1):

• Scientific Literature