SCS-C003536

(4S,5S)-4-hydroxy-5-(hydroxymethyl)-2,3-dimethyl-4-pentylcyclopent-2-en-1-one

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 verruca (soft coral)

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

Hainan Island

DOI: 10.1021/acs.jnatprod.6b00031 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

226.3 Da

Threshold ≤ 500

ALogP

1.83

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H22O3

Molecular Weight:

226.3200 Da

SMILES:

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

InChIKey:

                        WMLUUEQUFVFBGR-DGCLKSJQSA-N
                        
                    

InChI:

InChI=1S/C13H22O3/c1-4-5-6-7-13(16)10(3)9(2)12(15)11(13)8-14/h11,14,16H,4-8H2,1-3H3/t11-,13-/m1/s1

Calculated Properties

ALogP:

1.825 lipophilicity

TPSA:

57.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.7692 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003536

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: CMNPD28116

Biological Activity Data

No bioactivity data available for this compound.

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