(+/-)-4,5-dimethoxy-3-((1,2,5,5-tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl)methyl)cyclohexa-3,5-diene-1,2-dione

ID: ALA517425

Chembl Id: CHEMBL517425

PubChem CID: 44123829

Max Phase: Preclinical

Molecular Formula: C23H32O4

Molecular Weight: 372.51

Molecule Type: Small molecule

Names and Identifiers

Synonyms: sesquiterpene o-benzoquinone | sesquiterpene o-benzoquinone|CHEMBL517425

Canonical SMILES:  COC1=CC(=O)C(=O)C(C[C@@]2(C)C3=C(CC[C@@H]2C)C(C)(C)CCC3)=C1OC

Standard InChI:  InChI=1S/C23H32O4/c1-14-9-10-16-17(8-7-11-22(16,2)3)23(14,4)13-15-20(25)18(24)12-19(26-5)21(15)27-6/h12,14H,7-11,13H2,1-6H3/t14-,23+/m0/s1

Standard InChI Key:  ZRUYOQXWLUITIN-LFVRLGFBSA-N

Alternative Forms

1. Parent:

   

   ALA517425

   Sesquiterpene o-benzoquinone

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: 372.51

Molecular Weight (Monoisotopic): 372.2301

AlogP: 4.90

#Rotatable Bonds: 4

Polar Surface Area: 52.60

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.38

CX LogD: 4.38

Aromatic Rings: ┄

Heavy Atoms: 27

QED Weighted: 0.40

Np Likeness Score: 2.09

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