Susaroyside A

ID: ALA4578670

PubChem CID: 155564761

Max Phase: Preclinical

Molecular Formula: C30H34O16

Molecular Weight: 650.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2ccc(/C=C/C(=O)OC[C@H]3OC(O)[C@H](O)[C@@H](O)[C@@H]3O)cc2O)[C@H](O)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C30H34O16/c31-16-6-1-14(2-7-16)4-9-21(33)43-13-20-24(36)26(38)28(40)30(46-20)45-18-8-3-15(11-17(18)32)5-10-22(34)42-12-19-23(35)25(37)27(39)29(41)44-19/h1-11,19-20,23-32,35-41H,12-13H2/b9-4+,10-5+/t19-,20-,23-,24-,25+,26+,27-,28-,29?,30-/m1/s1

Standard InChI Key:  QMIVFEYYSNRDBX-GVAWROTFSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4578670

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 650.59

Molecular Weight (Monoisotopic): 650.1847

AlogP: -2.10

#Rotatable Bonds: 10

Polar Surface Area: 262.36

Molecular Species: NEUTRAL

HBA: 16

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.21

CX Basic pKa: ┄

CX LogP: -0.04

CX LogD: -0.05

Aromatic Rings: 2

Heavy Atoms: 46

QED Weighted: 0.10

Np Likeness Score: 1.34

References

1. Shao SY, Yang YN, Feng ZM, Jiang JS, Zhang PC..  (2019)  Anti-inflammatory phenylpropanoid glycosides from the fruits of Forsythia suspensa.,  29  (19): [PMID:31473042] [10.1016/j.bmcl.2019.126635]

Source

Source(1):

• Scientific Literature