SCS-C008427

guaia-1(5),6-diene

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Guaiane sesquiterpenoids

Chemical Structure

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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

204.4 Da

Threshold ≤ 500

ALogP

4.73

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H24

Molecular Weight:

204.3570 Da

SMILES:

CC(C)C1=CC2=C(CCC2C)C(C)CC1

InChIKey:

                        YLPOFTFBOIPYLE-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h9-12H,5-8H2,1-4H3

Calculated Properties

ALogP:

4.725 lipophilicity

TPSA:

0.00 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008427

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Guaiane sesquiterpenoids

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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