SCS-C001039

anthogorgiene I

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Guaiane sesquiterpenoids

Chemical Structure

Loading 3D structure...

3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

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

578.8 Da

Threshold ≤ 500

ALogP

11.29

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

2 violations (MW, ALogP) — not drug-like by Ro5

Chemical Properties

Molecular Formula:

C42H42O2

Molecular Weight:

578.7960 Da

SMILES:

CC1=C(c2cc(C)c3cc(C(C)C)ccc(C)c2-3)C(=O)c2c(C)c(-c3cc(C)c4cc(C(C)C)ccc(C)c3-4)cc(C=O)c21

InChIKey:

                        OICLHTWZSQBCGJ-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C42H42O2/c1-21(2)29-13-11-23(5)37-32(17-29)25(7)15-35(37)34-19-31(20-43)39-28(10)40(42(44)41(39)27(34)9)36-16-26(8)33-18-30(22(3)4)14-12-24(6)38(33)36/h11-22H,1-10H3

Calculated Properties

ALogP:

11.292 lipophilicity

TPSA:

34.14 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

6 (1 aromatic)

Chiral Centers:

Fsp³:

0.2857 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001039

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

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds