SCS-C004318

anthogorgiene Q

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Cadinane 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: 10.1002/cjoc.201200412 · Chinese Journal of Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

454.6 Da

Threshold ≤ 500

ALogP

7.88

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C31H34O3

Molecular Weight:

454.6100 Da

SMILES:

COC1OC(C)(C)c2cc3c(c(C)c21)C(=O)C(c1cc(C)c2cc(C(C)C)ccc(C)c1-2)=C3C

InChIKey:

                        GXYMZVHGNUJHQW-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C31H34O3/c1-15(2)20-11-10-16(3)25-21(13-20)17(4)12-23(25)26-18(5)22-14-24-28(19(6)27(22)29(26)32)30(33-9)34-31(24,7)8/h10-15,30H,1-9H3

Calculated Properties

ALogP:

7.877 lipophilicity

TPSA:

35.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (1 aromatic)

Chiral Centers:

Fsp³:

0.3871 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004318

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Cadinane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD22876

Biological Activity Data

No bioactivity data available for this compound.

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