Molecule

124787-56-0

AlkaPlorer ID: AK012160

Synonym: None

IUPAC Name: N-[(2S,3R,4E,8E)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]hexadecanamide

Structure

SMILES: CCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCC

InChI: InChI=1S/C34H65NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,27,29,32-33,36-37H,3-18,20,22-26,28,30-31H2,1-2H3,(H,35,38)/b21-19+,29-27+/t32-,33+/m0/s1

InChIKey: GMWIWVUTMCBDSP-ILAZMTIGSA-N

Reference

Anti-inflammatory Activity of a New Sphingosine Derivative and Cembrenoid Diterpene (Lobohedleolide) Isolated from Marine Soft Corals of Sinularia crassa TIXIER-DURIVAULT and Lobophytum species of the Andaman and Nicobar Islands

PubChem CID: 14331917

LOTUS: LTS0087596

SuperNatural Ⅲ: SN0109962-04

NPASS: NPC103712

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Hoppea dichotoma	Hoppea	Gentianaceae	Gentianales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Calendula arvensis	Calendula	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Rhododendron simiarum	Rhododendron	Ericaceae	Ericales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Streptomyces refuineus	Streptomyces	Streptomycetaceae	Kitasatosporales	Actinomycetes	Actinomycetota	None	Bacteria
Annella mollis	Annella	Subergorgiidae	Malacalcyonacea	Anthozoa	Cnidaria	Metazoa	Eukaryota
Colchicum kesselringii	Colchicum	Colchicaceae	Liliales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Gastrolobium grandiflorum	Gastrolobium	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Cosmos caudatus	Cosmos	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Oryctolagus cuniculus	Oryctolagus	Leporidae	Lagomorpha	Mammalia	Chordata	Metazoa	Eukaryota
Sinularia crassa	Sinularia	Sinulariidae	Malacalcyonacea	Anthozoa	Cnidaria	Metazoa	Eukaryota
Hippophae rhamnoides	Hippophae	Elaeagnaceae	Rosales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 535.8980000000006

TPSA？: 69.56

MolLogP？: 9.339000000000004

Number of H-Donors: 3

Number of H-Acceptors: 3

RingCount: 0

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Cholesteryl ester transfer protein	IC50	46800.0	nM	10.1016/S0960-894X(97)00248-5

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT008437	CCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@@H](N)CO.CCCCCCCCCCCCCCCC(=O)[CoA]>>CCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCC	65620