ID: ALA552215

Max Phase: Preclinical

Molecular Formula: C21H20O11

Molecular Weight: 448.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12

Standard InChI:  InChI=1S/C21H20O11/c22-6-11-14(25)17(28)19(30)21(32-11)12-9(24)5-10-13(15(12)26)16(27)18(29)20(31-10)7-1-3-8(23)4-2-7/h1-5,11,14,17,19,21-26,28-30H,6H2/t11-,14-,17+,19-,21+/m1/s1

Standard InChI Key:  SUZADCRUSDZVCH-DSTJRUDUSA-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: 448.38

Molecular Weight (Monoisotopic): 448.1006

AlogP: -0.20

#Rotatable Bonds: 3

Polar Surface Area: 201.28

Molecular Species: ACID

HBA: 11

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.95

CX Basic pKa:

CX LogP: -0.30

CX LogD: -1.93

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.26

Np Likeness Score: 2.05

References

1. Rawat P, Kumar M, Sharan K, Chattopadhyay N, Maurya R..  (2009)  Ulmosides A and B: flavonoid 6-C-glycosides from Ulmus wallichiana, stimulating osteoblast differentiation assessed by alkaline phosphatase.,  19  (16): [PMID:19596573] [10.1016/j.bmcl.2009.06.074]

2. Rawat P, Kumar M, Rahuja N, Lal Srivastava DS, Srivastava AK, Maurya R..  (2011)  Synthesis and antihyperglycemic activity of phenolic C-glycosides.,  21  (1): [PMID:21129962] [10.1016/j.bmcl.2010.11.031]

Source

Source(1):

• Scientific Literature