SCS-C003751

capillosanane O

Pathway: Terpenoids Superclass: Apocarotenoids Class: Apocarotenoids (β-)

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.

Download: SDF SMILES

Source Information

Sinularia capillosa (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Sinulariidae Genus Sinularia Species Sinularia capillosa

Sanya Bay

DOI: 10.1021/np400480p · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

234.3 Da

Threshold ≤ 500

ALogP

3.62

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H22O2

Molecular Weight:

234.3390 Da

SMILES:

CC(=O)CC/C=C(/C)CC1=CC(C)(C)CC1=O

InChIKey:

                        WSAXCZSLPACXPU-WDZFZDKYSA-N
                        
                    

InChI:

InChI=1S/C15H22O2/c1-11(6-5-7-12(2)16)8-13-9-15(3,4)10-14(13)17/h6,9H,5,7-8,10H2,1-4H3/b11-6-

Calculated Properties

ALogP:

3.617 lipophilicity

TPSA:

34.14 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003751

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Apocarotenoids

NPClassifier Class:

Apocarotenoids (β-)

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD23959

Biological Activity Data

No bioactivity data available for this compound.

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