Isomanool

ID: ALA3298794

Chembl Id: CHEMBL3298794

PubChem CID: 90683272

Max Phase: Preclinical

Molecular Formula: C20H34O

Molecular Weight: 290.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C[C@@](C)(O)CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)CCC[C@@]12C

Standard InChI:  InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,9,16-17,21H,1,8,10-14H2,2-6H3/t16-,17-,19-,20+/m1/s1

Standard InChI Key:  YHUUQRPBUXILLV-LFGUQSLTSA-N

Alternative Forms

1. Parent:

   

   ALA3298794

   (3S)-5-[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol

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: 290.49

Molecular Weight (Monoisotopic): 290.2610

AlogP: 5.50

#Rotatable Bonds: 4

Polar Surface Area: 20.23

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.25

CX LogD: 5.25

Aromatic Rings: ┄

Heavy Atoms: 21

QED Weighted: 0.68

Np Likeness Score: 3.25

References

1. Lin ZM, Guo YX, Wang SQ, Wang XN, Chang WQ, Zhou JC, Yuan H, Lou H..  (2014)  Diterpenoids from the Chinese liverwort Heteroscyphus tener and their antiproliferative effects.,  77  (6): [PMID:24940845] [10.1021/np5000507]

Source

Source(1):

• Scientific Literature