3',4-dihydroxy-5'-methoxy-2-O-alpha-L-arabinosyl-6-O-beta-D-xylosylbenzophenone

ID: ALA5284697

Max Phase: Preclinical

Molecular Formula: C23H26O14

Molecular Weight: 526.45

Names and Identifiers

Canonical SMILES:  O=C(c1cc(O)cc(O)c1)c1c(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc(O)cc1O[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C23H26O14/c24-6-15-19(31)21(33)23(37-15)36-14-5-11(27)4-13(35-22-20(32)18(30)12(28)7-34-22)16(14)17(29)8-1-9(25)3-10(26)2-8/h1-5,12,15,18-28,30-33H,6-7H2/t12-,15+,18+,19+,20-,21-,22+,23+/m1/s1

Standard InChI Key:  GVMMIRHEPDXURO-IFFRBHTFSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5284697

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 526.45

Molecular Weight (Monoisotopic): 526.1323

AlogP: -2.33

#Rotatable Bonds: 7

Polar Surface Area: 236.06

Molecular Species: NEUTRAL

HBA: 14

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.79

CX Basic pKa: ┄

CX LogP: -1.36

CX LogD: -1.51

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.17

Np Likeness Score: 1.55

References

1. Tripathi AC, Upadhyay S, Paliwal S, Saraf SK..  (2018)  Privileged scaffolds as MAO inhibitors: Retrospect and prospects.,  145  [PMID:29335210] [10.1016/j.ejmech.2018.01.003]

Source

Source(1):

• Scientific Literature