Artorigidin C

ID: ALA1096730

PubChem CID: 46834559

Max Phase: Preclinical

Molecular Formula: C30H28O7

Molecular Weight: 500.55

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Artorigidin C | Artorigidin C|CHEMBL1096730

Canonical SMILES:  C=C(C)c1cc2c(=O)c3c(O)c(CC=C(C)C)c(O)cc3oc2c2c1C(=O)C(O)=C(CC=C(C)C)C2=O

Standard InChI:  InChI=1S/C30H28O7/c1-13(2)7-9-16-20(31)12-21-23(25(16)32)27(34)19-11-18(15(5)6)22-24(30(19)37-21)26(33)17(10-8-14(3)4)28(35)29(22)36/h7-8,11-12,31-32,35H,5,9-10H2,1-4,6H3

Standard InChI Key:  DSVHQYRQFHXUGW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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  4  1  1  0
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  3 13  1  0
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  6  7  1  0
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  2 15  1  0
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 15 16  1  0
 35 36  1  0
  1  2  2  0
 35 37  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1096730

   ARTORIGIDIN C

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: 500.55

Molecular Weight (Monoisotopic): 500.1835

AlogP: 6.45

#Rotatable Bonds: 5

Polar Surface Area: 125.04

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.87

CX Basic pKa: ┄

CX LogP: 6.38

CX LogD: 3.30

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.27

Np Likeness Score: 1.91

References

1. Ren Y, Kardono LB, Riswan S, Chai H, Farnsworth NR, Soejarto DD, Carcache de Blanco EJ, Kinghorn AD..  (2010)  Cytotoxic and NF-kappaB inhibitory constituents of Artocarpus rigida.,  73  (5): [PMID:20384315] [10.1021/np1002065]

Source

Source(1):

• Scientific Literature