ID: ALA3585680

Max Phase: Preclinical

Molecular Formula: C30H20O10

Molecular Weight: 540.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1C[C@@H](c2cc(-c3c(O)ccc4c(=O)cc(-c5ccc(O)cc5)oc34)c(O)cc2O)Oc2cc(O)cc(O)c21

Standard InChI:  InChI=1S/C30H20O10/c31-14-3-1-13(2-4-14)25-11-22(36)16-5-6-19(33)28(30(16)40-25)18-9-17(20(34)10-21(18)35)26-12-24(38)29-23(37)7-15(32)8-27(29)39-26/h1-11,26,31-35,37H,12H2/t26-/m0/s1

Standard InChI Key:  OUSRWWZUFIFHHW-SANMLTNESA-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: 540.48

Molecular Weight (Monoisotopic): 540.1056

AlogP: 5.07

#Rotatable Bonds: 3

Polar Surface Area: 177.89

Molecular Species: ACID

HBA: 10

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 6.25

CX Basic pKa:

CX LogP: 4.57

CX LogD: 3.28

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.18

Np Likeness Score: 1.62

References

1. Nguyen PH, Ji DJ, Han YR, Choi JS, Rhyu DY, Min BS, Woo MH..  (2015)  Selaginellin and biflavonoids as protein tyrosine phosphatase 1B inhibitors from Selaginella tamariscina and their glucose uptake stimulatory effects.,  23  (13): [PMID:25907369] [10.1016/j.bmc.2015.04.007]

Source

Source(1):

• Scientific Literature