SCS-C008429

5-isopropyl-3,7-dimethyl-1H-indene-1-one

Pathway: Terpenoids

Chemical Structure

Structure of 5-isopropyl-3,7-dimethyl-1H-indene-1-one

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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

Muriceides collaris (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Plexauridae Genus Muriceides Species Muriceides collaris

South China Sea

DOI: 10.16438/j.0513-4870.2015.09.006

Drug-likeness (Lipinski Ro5)

Molecular Weight

200.3 Da

Threshold ≤ 500

ALogP

3.72

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H16O

Molecular Weight:

200.2810 Da

SMILES:

CC1=CC(=O)c2c(C)cc(C(C)C)cc21

InChIKey:

                        ZFVTZRNVJWJOHA-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C14H16O/c1-8(2)11-5-10(4)14-12(7-11)9(3)6-13(14)15/h5-8H,1-4H3

Calculated Properties

ALogP:

3.718 lipophilicity

TPSA:

17.07 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.3571 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008429

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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