SCS-C005443

suberosanone B

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.

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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

236.3 Da

Threshold ≤ 500

ALogP

2.79

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H20O3

Molecular Weight:

236.3110 Da

SMILES:

CCCC[C@H]1C(=O)C(C)=C(C)[C@@]12CCC(=O)O2

InChIKey:

                        QJDOLYBYQQTQAW-FZMZJTMJSA-N
                        
                    

InChI:

InChI=1S/C14H20O3/c1-4-5-6-11-13(16)9(2)10(3)14(11)8-7-12(15)17-14/h11H,4-8H2,1-3H3/t11-,14-/m0/s1

Calculated Properties

ALogP:

2.788 lipophilicity

TPSA:

43.37 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7143 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005443

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: CMNPD25379

Biological Activity Data

No bioactivity data available for this compound.

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