SCS-C000702

guaiazulene

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Guaiane sesquiterpenoids

Chemical Structure

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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.

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Source Information

Muriceides collaris (NA)

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

Weizhou Island

DOI: 10.1038/s41598-017-08100-z · Scientific Reports

Drug-likeness (Lipinski Ro5)

Molecular Weight

198.3 Da

Threshold ≤ 500

ALogP

4.53

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H18

Molecular Weight:

198.3000 Da

SMILES:

Cc1ccc(C(C)C)cc2c(C)ccc1-2

InChIKey:

                        FWKQNCXZGNBPFD-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3

Calculated Properties

ALogP:

4.532 lipophilicity

TPSA:

0.00 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.3333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000702

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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