SCS-C001033

anthogorgiene C

Pathway: Terpenoids Superclass: 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

Beibu Gulf

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

Drug-likeness (Lipinski Ro5)

Molecular Weight

470.7 Da

Threshold ≤ 500

ALogP

8.38

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C32H38O3

Molecular Weight:

470.6530 Da

SMILES:

COC(OC)c1c(C(C)C)cc2c(c1C)C(=O)C(c1cc(C)c3cc(C(C)C)ccc(C)c1-3)=C2C

InChIKey:

                        XODRAUOQOLFRIC-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C32H38O3/c1-16(2)22-12-11-18(5)27-24(14-22)19(6)13-26(27)28-20(7)25-15-23(17(3)4)30(32(34-9)35-10)21(8)29(25)31(28)33/h11-17,32H,1-10H3

Calculated Properties

ALogP:

8.382 lipophilicity

TPSA:

35.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (1 aromatic)

Chiral Centers:

Fsp³:

0.4062 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001033

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

N/A

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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