ID: ALA559607

Max Phase: Preclinical

Molecular Formula: C14H18O10

Molecular Weight: 346.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)c1c(O)cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O

Standard InChI:  InChI=1S/C14H18O10/c1-23-14(22)8-5(17)2-4(16)7(10(8)19)13-12(21)11(20)9(18)6(3-15)24-13/h2,6,9,11-13,15-21H,3H2,1H3/t6-,9-,11+,12-,13+/m1/s1

Standard InChI Key:  VUPFWWLISUWDFJ-VCUUBBTASA-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: 346.29

Molecular Weight (Monoisotopic): 346.0900

AlogP: -1.90

#Rotatable Bonds: 3

Polar Surface Area: 177.14

Molecular Species: NEUTRAL

HBA: 10

HBD: 7

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.25

CX Basic pKa:

CX LogP: -0.39

CX LogD: -0.45

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.31

Np Likeness Score: 2.07

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