SCS-C004270

(+)-sinularone J

Chemical Structure

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Source Information

Sinularia acuta (short finger soft coral)

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

Weizhou Island

DOI: 10.1002/cbdv.201400044 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

240.3 Da

Threshold ≤ 500

ALogP

2.48

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H24O3

Molecular Weight:

240.3430 Da

SMILES:

CCCCC[C@@]1(O)C(C)=C(C)C(=O)[C@H]1COC

InChIKey:

                        CTUIHSUUROVKIG-TZMCWYRMSA-N
                        
                    

InChI:

InChI=1S/C14H24O3/c1-5-6-7-8-14(16)11(3)10(2)13(15)12(14)9-17-4/h12,16H,5-9H2,1-4H3/t12-,14-/m1/s1

Calculated Properties

ALogP:

2.479 lipophilicity

TPSA:

46.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.7857 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004270

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

No classification

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD26833

Biological Activity Data

No bioactivity data available for this compound.

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