(+/-)-6-(7'-Drimen-11'-yliden)-3,4-methylendioxy-2,4-cyclohexadienone

ID: ALA456844

Chembl Id: CHEMBL456844

PubChem CID: 10807109

Max Phase: Preclinical

Molecular Formula: C22H28O3

Molecular Weight: 340.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C1\C=C2OCOC2=CC1=O

Standard InChI:  InChI=1S/C22H28O3/c1-14-6-7-20-21(2,3)8-5-9-22(20,4)16(14)10-15-11-18-19(12-17(15)23)25-13-24-18/h6,10-12,16,20H,5,7-9,13H2,1-4H3/b15-10+/t16-,20-,22+/m0/s1

Standard InChI Key:  ZHFJJCVFBCBFLU-IKXKFBGNSA-N

Alternative Forms

1. Parent:

   

   ALA456844

   (6E)-6-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methylidene]-1,3-benzodioxol-5-one

Molecule Features

Natural Product: No

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: 340.46

Molecular Weight (Monoisotopic): 340.2038

AlogP: 5.07

#Rotatable Bonds: 1

Polar Surface Area: 35.53

Molecular Species: ┄

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.15

CX LogD: 4.15

Aromatic Rings: ┄

Heavy Atoms: 25

QED Weighted: 0.49

Np Likeness Score: 2.26

References

1. Laube T, Bernet A, Dahse HM, Jacobsen ID, Seifert K..  (2009)  Synthesis and pharmacological activities of some sesquiterpene quinones and hydroquinones.,  17  (4): [PMID:19188072] [10.1016/j.bmc.2009.01.028]

Source

Source(1):

• Scientific Literature