Quercitrin 2''-O-gallate

ID: ALA3236511

Chembl Id: CHEMBL3236511

Cas Number: 80229-08-9

PubChem CID: 10031482

Max Phase: Preclinical

Molecular Formula: C28H24O15

Molecular Weight: 600.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C28H24O15/c1-9-20(35)23(38)26(42-27(39)11-5-16(33)21(36)17(34)6-11)28(40-9)43-25-22(37)19-15(32)7-12(29)8-18(19)41-24(25)10-2-3-13(30)14(31)4-10/h2-9,20,23,26,28-36,38H,1H3/t9-,20-,23+,26+,28-/m0/s1

Standard InChI Key:  KTTNFIOZYNBKEY-YIOJSCHVSA-N

Alternative Forms

1. Parent:

   

   ALA3236511

   2''-O-Galloylquercitrin

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

Calculated Properties

Molecular Weight: 600.49

Molecular Weight (Monoisotopic): 600.1115

AlogP: 1.47

#Rotatable Bonds: 5

Polar Surface Area: 257.04

Molecular Species: ACID

HBA: 15

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 6.36

CX Basic pKa:

CX LogP: 2.49

CX LogD: 1.25

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.12

Np Likeness Score: 1.94

References

1. Luyen BT, Tai BH, Thao NP, Eun KJ, Cha JY, Xin MJ, Lee YM, Kim YH..  (2014)  Anti-inflammatory components of Euphorbia humifusa Willd.,  24  (8): [PMID:24679441] [10.1016/j.bmcl.2014.03.014]

2.  (2017)  Synaptojanin-2 inhibitors for use in the treatment of cancer, 

3.  (2015)  Synaptojanin-2 inhibitors and uses thereof, 

4.  (2017)  Methods of preventing tumor metastasis, treating and prognosing cancer and identifying agents which are putative metastasis inhibitors, 

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data