SCS-C002493

Subergorgic acid methyl ester

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Silphiperfolane sesquiterpenoids

Chemical Structure

Structure of Subergorgic acid methyl ester

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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

Menella sp. (Gorgonian)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Plexauridae Genus Menella Species NA

Meishan Island · -7~-10m

Guo ZQ,et al.J Chin Pharm Sci,2013,22(3):282-285.

Drug-likeness (Lipinski Ro5)

Molecular Weight

262.3 Da

Threshold ≤ 500

ALogP

2.75

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H22O3

Molecular Weight:

262.3400 Da

SMILES:

COC(=O)C1=C[C@@]2(C)CC[C@@H]3[C@@H](C)CC(=O)[C@@]32[C@@H]1C

InChIKey:

                        SJNFRYWQDFKLRC-DUEXZNCYSA-N
                        
                    

InChI:

InChI=1S/C16H22O3/c1-9-7-13(17)16-10(2)11(14(18)19-4)8-15(16,3)6-5-12(9)16/h8-10,12H,5-7H2,1-4H3/t9-,10+,12+,15+,16+/m0/s1

Calculated Properties

ALogP:

2.747 lipophilicity

TPSA:

43.37 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.7500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002493

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Silphiperfolane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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