Cyclorigidol

ID: ALA1096731

Cas Number: 1174017-37-8

PubChem CID: 44226791

Max Phase: Preclinical

Molecular Formula: C30H32O7

Molecular Weight: 504.58

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Cyclorigidol | Artoheterophyllin B|1174017-37-8|Cyclorigidol|CHEMBL1096731|2,3,8,10-tetrahydroxy-9,11-bis(3-methylbut-2-enyl)-6-(2-methylprop-1-enyl)-6H-chromeno[4,3-b]chromen-7-one|HY-N2903|BDBM50317862|AKOS032961769|FS-10192|CS-0023496|F92916

Canonical SMILES:  CC(C)=CCc1c(O)c(CC=C(C)C)c2oc3c(c(=O)c2c1O)C(C=C(C)C)Oc1cc(O)c(O)cc1-3

Standard InChI:  InChI=1S/C30H32O7/c1-14(2)7-9-17-26(33)18(10-8-15(3)4)29-25(27(17)34)28(35)24-23(11-16(5)6)36-22-13-21(32)20(31)12-19(22)30(24)37-29/h7-8,11-13,23,31-34H,9-10H2,1-6H3

Standard InChI Key:  MOPJKKUUKHCZPG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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  1  2  2  0
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M  END

Alternative Forms

1. Parent:

   

   ALA1096731

   CYCLORIGIDOL

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: 504.58

Molecular Weight (Monoisotopic): 504.2148

AlogP: 6.70

#Rotatable Bonds: 5

Polar Surface Area: 120.36

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.16

CX Basic pKa: ┄

CX LogP: 6.76

CX LogD: 5.42

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.23

Np Likeness Score: 2.15

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