ID: ALA2397732

Max Phase: Preclinical

Molecular Formula: C26H24O10

Molecular Weight: 496.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c3c1[C@@H](CO)[C@H](c1ccc(O)c(OC)c1)O3)[C@@H](O)C2=O

Standard InChI:  InChI=1S/C26H24O10/c1-33-12-8-17(30)21-19(9-12)35-25(23(32)22(21)31)13-4-6-16(29)26-20(13)14(10-27)24(36-26)11-3-5-15(28)18(7-11)34-2/h3-9,14,23-25,27-30,32H,10H2,1-2H3/t14-,23+,24+,25-/m1/s1

Standard InChI Key:  VVQOMYSMOUXQNI-VEIHWBNBSA-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: 496.47

Molecular Weight (Monoisotopic): 496.1369

AlogP: 2.71

#Rotatable Bonds: 5

Polar Surface Area: 155.14

Molecular Species: NEUTRAL

HBA: 10

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.53

CX Basic pKa:

CX LogP: 2.44

CX LogD: 2.41

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.36

Np Likeness Score: 1.87

References

1. Althagafy HS, Graf TN, Sy-Cordero AA, Gufford BT, Paine MF, Wagoner J, Polyak SJ, Croatt MP, Oberlies NH..  (2013)  Semisynthesis, cytotoxicity, antiviral activity, and drug interaction liability of 7-O-methylated analogues of flavonolignans from milk thistle.,  21  (13): [PMID:23673225] [10.1016/j.bmc.2013.04.017]

Source

Source(1):

• Scientific Literature