SCS-C001031

anthogorgiene A

Chemical Structure

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Source Information

Anthogorgia sp. (gorgonian)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Anthogorgiidae Genus Anthogorgia Species NA

Beibu Gulf

DOI: 10.1021/jf2040862 · Journal of Agricultural and Food Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

0.0 Da

Threshold ≤ 500

ALogP

3.52

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Insufficient data for complete Ro5 evaluation

Chemical Properties

Molecular Formula:

C15H18O2

Molecular Weight:

N/A

SMILES:

Cc1cc(C(=O)C(C)C)cc2c1C(=O)C[C@@H]2C

InChIKey:

                        ZWJSUOSVATYKDM-VIFPVBQESA-N
                        
                    

InChI:

InChI=1S/C15H18O2/c1-8(2)15(17)11-5-10(4)14-12(7-11)9(3)6-13(14)16/h5,7-9H,6H2,1-4H3/t9-/m0/s1

Calculated Properties

ALogP:

3.524 lipophilicity

TPSA:

34.14 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.4667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001031

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

Biological Activity Data

No bioactivity data available for this compound.

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