Sundiversifolide

Details

• Internal ID: 99d83069-dc54-45d0-84e3-2557a7c3a206
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (3S,3aR,7S,8aR)-6-(3-hydroxypropyl)-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
• SMILES (Canonical): CC1CC2C(CC=C1CCCO)C(C(=O)O2)C
• SMILES (Isomeric): C[C@H]1C[C@@H]2[C@H](CC=C1CCCO)[C@@H](C(=O)O2)C
• InChI: InChI=1S/C14H22O3/c1-9-8-13-12(10(2)14(16)17-13)6-5-11(9)4-3-7-15/h5,9-10,12-13,15H,3-4,6-8H2,1-2H3/t9-,10-,12+,13+/m0/s1
• InChI Key: OXNJNKIMPIRBQC-YRRQLQLVSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O₃
• Molecular Weight: 238.32 g/mol
• Exact Mass: 238.15689456 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.00

Synonyms

• CHEBI:184491
• LMPR0103390002
• (3S,3aR,7S,8aR)-6-(3-hydroxypropyl)-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]uran-2-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.24%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.96%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.27%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.77%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.73%	96.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.25%	97.09%
CHEMBL2581	P07339	Cathepsin D	83.96%	98.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.09%	86.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.98%	95.56%

Plants that contains it

• Helianthus annuus

Cross-Links

• PubChem: 42608154
• LOTUS: LTS0094361
• wikiData: Q105202799