ID: ALA3143891

Max Phase: Preclinical

Molecular Formula: C33H40O19

Molecular Weight: 740.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21+,23+,24+,25-,26+,27+,28+,31+,32-,33-/m0/s1

Standard InChI Key:  PEFASEPMJYRQBW-DQNJWZGDSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 740.66

Molecular Weight (Monoisotopic): 740.2164

AlogP: -2.89

#Rotatable Bonds: 8

Polar Surface Area: 308.12

Molecular Species: NEUTRAL

HBA: 19

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 19

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.08

CX Basic pKa:

CX LogP: -1.79

CX LogD: -2.29

Aromatic Rings: 3

Heavy Atoms: 52

QED Weighted: 0.11

Np Likeness Score: 1.59

References

1. Manthey JA, Grohmann K, Montanari A, Ash K, Manthey CL..  (1999)  Polymethoxylated flavones derived from citrus suppress tumor necrosis factor-alpha expression by human monocytes.,  62  (3): [PMID:10096854] [10.1021/np980431j]

2. Wang SS, Zhang XJ, Que S, Tu GZ, Wan D, Cheng W, Liang H, Ye J, Zhang QY..  (2012)  3-Hydroxy-3-methylglutaryl flavonol glycosides from Oxytropis falcata.,  75  (7): [PMID:22775441] [10.1021/np300292f]

Source

Source(1):

• Scientific Literature