ID: ALA4216384

Max Phase: Preclinical

Molecular Formula: C39H42O21

Molecular Weight: 846.74

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3cc4oc(-c5ccc(O)c(OC)c5)c(O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)c(=O)c4c(O)c3OC)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O

Standard InChI:  InChI=1S/C39H42O21/c1-52-19-10-15(4-7-17(19)41)5-9-25(43)55-14-24-28(45)32(49)33(50)38(59-24)57-22-12-21-26(29(46)36(22)54-3)30(47)37(35(56-21)16-6-8-18(42)20(11-16)53-2)60-39-34(51)31(48)27(44)23(13-40)58-39/h4-12,23-24,27-28,31-34,38-42,44-46,48-51H,13-14H2,1-3H3/b9-5+/t23-,24-,27+,28-,31+,32+,33-,34-,38-,39+/m1/s1

Standard InChI Key:  RJEVYKCNHVUXCJ-XPUCJSRNSA-N

Molecule Features

Natural Product: No

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: 846.74

Molecular Weight (Monoisotopic): 846.2219

AlogP: -0.78

#Rotatable Bonds: 13

Polar Surface Area: 323.42

Molecular Species: NEUTRAL

HBA: 21

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 21

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.66

CX Basic pKa:

CX LogP: 0.15

CX LogD: -0.04

Aromatic Rings: 4

Heavy Atoms: 60

QED Weighted: 0.06

Np Likeness Score: 1.44

References

1. Pawłowska K, Czerwińska ME, Wilczek M, Strawa J, Tomczyk M, Granica S..  (2018)  Anti-inflammatory Potential of Flavonoids from the Aerial Parts of Corispermum marschallii.,  81  (8): [PMID:30109803] [10.1021/acs.jnatprod.8b00152]

Source

Source(1):

• Scientific Literature