(+/-)-wiedendiol B

ID: ALA456619

Chembl Id: CHEMBL456619

PubChem CID: 11057066

Max Phase: Preclinical

Molecular Formula: C22H32O3

Molecular Weight: 344.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(O)c(O)c1/C=C1\[C@@H](C)CC[C@H]2C(C)(C)CCC[C@]12C

Standard InChI:  InChI=1S/C22H32O3/c1-14-7-10-19-21(2,3)11-6-12-22(19,4)16(14)13-15-18(25-5)9-8-17(23)20(15)24/h8-9,13-14,19,23-24H,6-7,10-12H2,1-5H3/b16-13+/t14-,19-,22+/m0/s1

Standard InChI Key:  SJKXQWZJYOQHJG-PBCMMTHMSA-N

Alternative Forms

1. Parent:

   

   ALA456619

   (+/-)-WIEDENDIOL B

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: 344.50

Molecular Weight (Monoisotopic): 344.2351

AlogP: 5.75

#Rotatable Bonds: 2

Polar Surface Area: 49.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.42

CX Basic pKa: ┄

CX LogP: 5.62

CX LogD: 5.61

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.67

Np Likeness Score: 2.10

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