isothymonin

ID: ALA463563

Chembl Id: CHEMBL463563

Cas Number: 99615-01-7

PubChem CID: 11726019

Max Phase: Preclinical

Molecular Formula: C18H16O8

Molecular Weight: 360.32

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Isothymonin | isothymonin|99615-01-7|MLS000876977|SMR000440648|5,8-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxychromen-4-one|5,8,4'-Trihydroxy-6,7,3'-trimethoxyflavone|CHEMBL463563|MEGxp0_000799|ACon1_000878|BDBM52759|cid_11726019|HMS2270N05|REGID_for_CID_11726019|LMPK12111484|5,8-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-6,7-dimethoxy-chromen-4-one|AKOS040733986|FS-7752|NCGC00169271-01|5,8,4'-trihydroxy-6,7,3'-trimethoxy-flavone|BRD-K65380473-001-01-9|5,8-dihydroxy-2-(4-hydroxy-3-methoxShow More⌵

Canonical SMILES:  COc1cc(-c2cc(=O)c3c(O)c(OC)c(OC)c(O)c3o2)ccc1O

Standard InChI:  InChI=1S/C18H16O8/c1-23-12-6-8(4-5-9(12)19)11-7-10(20)13-14(21)17(24-2)18(25-3)15(22)16(13)26-11/h4-7,19,21-22H,1-3H3

Standard InChI Key:  CSDGLNFYKPCMSZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA463563

   ISOTHYMONIN

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: 360.32

Molecular Weight (Monoisotopic): 360.0845

AlogP: 2.60

#Rotatable Bonds: 4

Polar Surface Area: 118.59

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.34

CX Basic pKa: ┄

CX LogP: 2.23

CX LogD: 2.19

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.61

Np Likeness Score: 1.35

References

1. Larsson J, Gottfries J, Bohlin L, Backlund A..  (2005)  Expanding the ChemGPS chemical space with natural products.,  68  (7): [PMID:16038536] [10.1021/np049655u]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays