ID: ALA2253067

Max Phase: Preclinical

Molecular Formula: C21H28O11

Molecular Weight: 456.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C21H28O11/c1-10-14(23)16(25)18(27)20(30-10)29-9-12-15(24)17(26)19(28)21(31-12)32-13(22)8-7-11-5-3-2-4-6-11/h2-8,10,12,14-21,23-28H,9H2,1H3/b8-7+/t10-,12+,14-,15+,16+,17-,18+,19+,20+,21-/m0/s1

Standard InChI Key:  BVUBTNCZSYXLNC-SWQDJAIOSA-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: 456.44

Molecular Weight (Monoisotopic): 456.1632

AlogP: -2.11

#Rotatable Bonds: 6

Polar Surface Area: 175.37

Molecular Species: NEUTRAL

HBA: 11

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.91

CX Basic pKa:

CX LogP: -0.62

CX LogD: -0.62

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.20

Np Likeness Score: 1.76

References

1. Chen WQ, Song ZJ, Xu HH..  (2012)  A new antifungal and cytotoxic C-methylated flavone glycoside from Picea neoveitchii.,  22  (18): [PMID:22901896] [10.1016/j.bmcl.2012.07.089]

Source

Source(1):

• Scientific Literature