Scutellarein-6-O-glucuronide

ID: ALA3542370

Chembl Id: CHEMBL3542370

Cas Number: 62023-92-1

PubChem CID: 11996857

Max Phase: Preclinical

Molecular Formula: C21H18O12

Molecular Weight: 462.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)[C@H]1O[C@@H](Oc2c(O)cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)11-5-9(23)13-12(31-11)6-10(24)18(14(13)25)32-21-17(28)15(26)16(27)19(33-21)20(29)30/h1-6,15-17,19,21-22,24-28H,(H,29,30)/t15-,16-,17+,19-,21+/m0/s1

Standard InChI Key:  HBLWMMBFOKSEKW-BHWDSYMASA-N

Alternative Forms

1. Parent:

   

   ALA3542370

   Isoscutellarin

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: 462.36

Molecular Weight (Monoisotopic): 462.0798

AlogP: -0.15

#Rotatable Bonds: 4

Polar Surface Area: 207.35

Molecular Species: ACID

HBA: 11

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.57

CX Basic pKa: ┄

CX LogP: 0.46

CX LogD: -3.66

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.27

Np Likeness Score: 1.85

References

1. Gao C, Zhang H, Guo Z, You T, Chen X, Zhong D..  (2012)  Mechanistic studies on the absorption and disposition of scutellarin in humans: selective OATP2B1-mediated hepatic uptake is a likely key determinant for its unique pharmacokinetic characteristics.,  40  (10): [PMID:22822035] [10.1124/dmd.112.047183]

Source

Source(1):

• Scientific Literature