SCS-C005086

sinulerectadione

Pathway: Terpenoids

Chemical Structure

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Source Information

Sinularia erecta (soft coral)

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

Dongsha Atoll

DOI: 10.1021/acs.jnatprod.5b01142 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

278.4 Da

Threshold ≤ 500

ALogP

3.63

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H26O3

Molecular Weight:

278.3920 Da

SMILES:

C=C(C)C(CCC(C)=O)C[C@@H]1O[C@@]1(C)C/C=C/C(C)=O

InChIKey:

                        MLJVGWGTAHISFU-PEFACAGHSA-N
                        
                    

InChI:

InChI=1S/C17H26O3/c1-12(2)15(9-8-14(4)19)11-16-17(5,20-16)10-6-7-13(3)18/h6-7,15-16H,1,8-11H2,2-5H3/b7-6+/t15?,16-,17-/m0/s1

Calculated Properties

ALogP:

3.631 lipophilicity

TPSA:

46.67 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6471 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005086

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 CMNPD: CMNPD28164

Biological Activity Data

No bioactivity data available for this compound.

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