SCS-C001035

anthogorgiene E

Pathway: Terpenoids Superclass: Monoterpenoids Class: Menthane monoterpenoids

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

456.6 Da

Threshold ≤ 500

ALogP

7.79

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C31H36O3

Molecular Weight:

456.6260 Da

SMILES:

COC(=O)/C(C)=C(\C(=O)c1cc(C(C)C)ccc1C)c1cc(C)c2cc(C(C)C)ccc(C)c1-2

InChIKey:

                        FXQUVBUSJLMEOX-IADYIPOJSA-N
                        
                    

InChI:

InChI=1S/C31H36O3/c1-17(2)23-13-11-20(6)28-25(15-23)21(7)14-27(28)29(22(8)31(33)34-9)30(32)26-16-24(18(3)4)12-10-19(26)5/h10-18H,1-9H3/b29-22-

Calculated Properties

ALogP:

7.793 lipophilicity

TPSA:

43.37 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.3548 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001035

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Monoterpenoids

NPClassifier Class:

Menthane monoterpenoids

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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