ID: ALA1084924

Max Phase: Preclinical

Molecular Formula: C21H20O10

Molecular Weight: 432.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12

Standard InChI:  InChI=1S/C21H20O10/c22-8-17-18(26)19(27)20(28)21(31-17)29-10-2-3-11-13(24)7-15(30-16(11)6-10)9-1-4-12(23)14(25)5-9/h1-7,17-23,25-28H,8H2/t17-,18-,19+,20-,21-/m1/s1

Standard InChI Key:  IVCZEZUJCMWBBR-YMQHIKHWSA-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: 432.38

Molecular Weight (Monoisotopic): 432.1056

AlogP: 0.05

#Rotatable Bonds: 4

Polar Surface Area: 170.05

Molecular Species: NEUTRAL

HBA: 10

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.70

CX Basic pKa:

CX LogP: -0.21

CX LogD: -0.23

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.31

Np Likeness Score: 1.64

References

1. Mencherini T, Picerno P, Del Gaudio P, Festa M, Capasso A, Aquino R..  (2010)  Saponins and polyphenols from Fadogia ancylantha (makoni tea).,  73  (2): [PMID:20058934] [10.1021/np900466x]

2. Zhang M,Zhang Y,Huang Q,Duan H,Zhao G,Liu L,Li Y.  (2021)  Flavonoids from Sophora alopecuroides L. improve palmitate-induced insulin resistance by inhibiting PTP1B activity in vitro.,  35  [PMID:33412152] [10.1016/j.bmcl.2021.127775]

Source

Source(1):

• Scientific Literature