SCS-C005453

suberosanone A

Pathway: Polyketides Superclass: Cyclic polyketides

Chemical Structure

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Source Information

Subergorgia suberosa (gorgonian)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Subergorgiidae Genus Subergorgia Species Subergorgia suberosa

Guangdong coast

DOI: 10.1002/hlca.201300296 · Helvetica Chimica Acta

Drug-likeness (Lipinski Ro5)

Molecular Weight

208.3 Da

Threshold ≤ 500

ALogP

2.01

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H16O3

Molecular Weight:

208.2570 Da

SMILES:

CCC[C@]12OC(=O)C[C@H]1C(=O)C(C)=C2C

InChIKey:

                        QKLQQLIQCZVCLR-JOYOIKCWSA-N
                        
                    

InChI:

InChI=1S/C12H16O3/c1-4-5-12-8(3)7(2)11(14)9(12)6-10(13)15-12/h9H,4-6H2,1-3H3/t9-,12+/m0/s1

Calculated Properties

ALogP:

2.007 lipophilicity

TPSA:

43.37 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.6667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005453

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Cyclic polyketides

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD25378

Biological Activity Data

No bioactivity data available for this compound.

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