SCS-C002518

5-methyl-2-(1-methylpropyl)-phenol

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Bisabolane sesquiterpenoids

Chemical Structure

Structure of 5-methyl-2-(1-methylpropyl)-phenol

Loading 3D structure...

3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

ZJP1 fungus (symbiotic fungus)

Kingdom Fungi Phylum NA Class NA Order NA Family NA Genus ZJP Species NA

Xuwen Coral Reef

Master's thesis, Guangdong Pharmaceutical University, 2012.

Drug-likeness (Lipinski Ro5)

Molecular Weight

164.2 Da

Threshold ≤ 500

ALogP

3.21

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C11H16O

Molecular Weight:

164.2480 Da

SMILES:

CCC(C)c1ccc(C)cc1O

InChIKey:

                        ZBAXSFRZNDZTMT-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C11H16O/c1-4-9(3)10-6-5-8(2)7-11(10)12/h5-7,9,12H,4H2,1-3H3

Calculated Properties

ALogP:

3.214 lipophilicity

TPSA:

20.23 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.4545 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002518

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Bisabolane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Inactive / negative	—	—	no activity	—

Back to Compounds