SCS-C003565

Dichotellate B

Pathway: Fatty acids Superclass: Eicosanoids Class: Other Eicosanoids

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

Dichotella gemmacea (gorgonian)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Scleralcyonacea Family Ellisellidae Genus Dichotella Species Dichotella gemmacea

Sanya

DOI: 10.1007/s11745-010-3489-x · Lipids

Drug-likeness (Lipinski Ro5)

Molecular Weight

418.6 Da

Threshold ≤ 500

ALogP

6.87

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C26H42O4

Molecular Weight:

418.6180 Da

SMILES:

CCCCC/C=C\C[C@H](/C=C/C=C\C/C=C\CCCC(=O)OC)OC(=O)CC(C)C

InChIKey:

                        OKHPUUNJBPCHEJ-WFYRLPSZSA-N
                        
                    

InChI:

InChI=1S/C26H42O4/c1-5-6-7-8-13-16-19-24(30-26(28)22-23(2)3)20-17-14-11-9-10-12-15-18-21-25(27)29-4/h10-14,16-17,20,23-24H,5-9,15,18-19,21-22H2,1-4H3/b12-10-,14-11-,16-13-,20-17+/t24-/m1/s1

Calculated Properties

ALogP:

6.873 lipophilicity

TPSA:

52.60 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

0 (0 aromatic)

Chiral Centers:

Fsp³:

0.6154 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003565

NPClassifier Pathway:

Fatty acids

NPClassifier Superclass:

Eicosanoids

NPClassifier Class:

Other Eicosanoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD21464

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds