Ivalbin

Details

• Internal ID: a8f3e7fd-3c6f-4cae-b68b-6fc83ae0508f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Xanthanolides
• IUPAC Name: 6-(1,3-dihydroxybutyl)-7-methyl-3-methylidene-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one
• SMILES (Canonical): CC1CC2C(CC=C1C(CC(C)O)O)C(=C)C(=O)O2
• SMILES (Isomeric): CC1CC2C(CC=C1C(CC(C)O)O)C(=C)C(=O)O2
• InChI: InChI=1S/C15H22O4/c1-8-6-14-12(10(3)15(18)19-14)5-4-11(8)13(17)7-9(2)16/h4,8-9,12-14,16-17H,3,5-7H2,1-2H3
• InChI Key: TVKYSIIBPQZNFW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₄
• Molecular Weight: 266.33 g/mol
• Exact Mass: 266.15180918 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.30

Synonyms

• NSC145904
• 7544-65-2
• NSC 145904
• 6-(1,3-Dihydroxybutyl)-7-methyl-3-methylene-3,3a,4,7,8,8a-hexahydro-2H-cyclohepta(b)furan-2-one
• 6-(1,3-Dihydroxybutyl)-7-methyl-3-methylene-3,3a,4,7,8,8a-hexahydro-2H-cyclohepta[b]furan-2-one
• CHEMBL1978414
• DTXSID80996891
• NSC-145904
• NCI60_000989
• 6-(1,3-dihydroxybutyl)-7-methyl-3-methylene-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one
• 6-(1,3-Dihydroxybutyl)-7-methyl-3-methylidene-3,3a,4,7,8,8a-hexahydro-2H-cyclohepta[b]furan-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	98.38%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.96%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.29%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.99%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.74%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.16%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.11%	96.09%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	80.79%	96.37%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.20%	93.56%

Plants that contains it

• Euphrosyne dealbata
• Pappobolus sagasteguii
• Xanthium spinosum

Cross-Links

• PubChem: 286755
• LOTUS: LTS0060707
• wikiData: Q82988802