3-(gamma,gamma-dimethylpropenyl)moracinM

ID: ALA463125

Chembl Id: CHEMBL463125

PubChem CID: 42605184

Max Phase: Preclinical

Molecular Formula: C19H18O4

Molecular Weight: 310.35

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 3-(Gamma,Gamma-Dimethylpropenyl)Moracinm | CHEMBL463125|3-(gamma,gamma-dimethylpropenyl)moracinM|BDBM50269598

Canonical SMILES:  CC(C)=CCc1c(O)ccc2cc(-c3cc(O)cc(O)c3)oc12

Standard InChI:  InChI=1S/C19H18O4/c1-11(2)3-5-16-17(22)6-4-12-9-18(23-19(12)16)13-7-14(20)10-15(21)8-13/h3-4,6-10,20-22H,5H2,1-2H3

Standard InChI Key:  PMSZSXKBGUQXFG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA463125

   3-(gamma,gamma-dimethylpropenyl)moracinM

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: 310.35

Molecular Weight (Monoisotopic): 310.1205

AlogP: 4.73

#Rotatable Bonds: 3

Polar Surface Area: 73.83

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.29

CX Basic pKa: ┄

CX LogP: 4.52

CX LogD: 4.46

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.61

Np Likeness Score: 1.68

References

1. Su BN, Cuendet M, Hawthorne ME, Kardono LB, Riswan S, Fong HH, Mehta RG, Pezzuto JM, Kinghorn AD..  (2002)  Constituents of the bark and twigs of Artocarpus dadah with cyclooxygenase inhibitory activity.,  65  (2): [PMID:11858749] [10.1021/np010451c]

2. Naik R, Harmalkar DS, Xu X, Jang K, Lee K..  (2015)  Bioactive benzofuran derivatives: moracins A-Z in medicinal chemistry.,  90  [PMID:25461329] [10.1016/j.ejmech.2014.11.047]

Source

Source(1):

• Scientific Literature