SCS-C004353

anthogorgiene B

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Guaiane sesquiterpenoids

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

Weizhou Island

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

Drug-likeness (Lipinski Ro5)

Molecular Weight

382.5 Da

Threshold ≤ 500

ALogP

6.78

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C27H26O2

Molecular Weight:

382.5030 Da

SMILES:

CC1=C(c2cc(C)c3cc(C(C)C)ccc(C)c2-3)C(=O)c2c(C)ccc(C=O)c21

InChIKey:

                        AXGLILFVSXFQKJ-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C27H26O2/c1-14(2)19-9-7-15(3)23-21(12-19)17(5)11-22(23)26-18(6)25-20(13-28)10-8-16(4)24(25)27(26)29/h7-14H,1-6H3

Calculated Properties

ALogP:

6.780 lipophilicity

TPSA:

34.14 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (1 aromatic)

Chiral Centers:

Fsp³:

0.2593 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004353

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Guaiane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD22788

Biological Activity Data

No bioactivity data available for this compound.

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