7-Oxohinokinin

Details

• Internal ID: 471df0b8-86f9-401f-ab99-a245ef0c8195
• Taxonomy: Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 9,9-epoxylignans > Dibenzylbutyrolactone lignans
• IUPAC Name: (3S,4R)-3-(1,3-benzodioxole-5-carbonyl)-4-(1,3-benzodioxol-5-ylmethyl)oxolan-2-one
• SMILES (Canonical): C1C(C(C(=O)O1)C(=O)C2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5
• SMILES (Isomeric): C1[C@@H]([C@H](C(=O)O1)C(=O)C2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5
• InChI: InChI=1S/C20H16O7/c21-19(12-2-4-15-17(7-12)27-10-25-15)18-13(8-23-20(18)22)5-11-1-3-14-16(6-11)26-9-24-14/h1-4,6-7,13,18H,5,8-10H2/t13-,18-/m0/s1
• InChI Key: NJTZMJYMSGEBJC-UGSOOPFHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₆O₇
• Molecular Weight: 368.30 g/mol
• Exact Mass: 368.08960285 g/mol
• Topological Polar Surface Area (TPSA): 80.30 Ų
• XlogP: 3.30

Synonyms

• 130837-92-2
• (3S,4R)-3-(1,3-benzodioxole-5-carbonyl)-4-(1,3-benzodioxol-5-ylmethyl)oxolan-2-one
• 2(3H)-Furanone, 3-(1,3-benzodioxol-5-ylcarbonyl)-4-(1,3-benzodioxol-5-ylmethyl)dihydro-, (3S,4R)-
• 7-Oxohikinin
• (3S,4R)-3-(1,3-Benzodioxol-5-ylcarbonyl)-4-(1,3-benzodioxol-5-ylmethyl)dihydro-2(3H)-furanone
• AKOS032961950
• FS-10293

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.21%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	97.24%	96.77%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	97.02%	94.80%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.51%	94.45%
CHEMBL2581	P07339	Cathepsin D	92.62%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	92.62%	83.82%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.34%	86.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	90.11%	92.62%
CHEMBL4208	P20618	Proteasome component C5	88.96%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.23%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.10%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.78%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.78%	97.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.96%	93.00%
CHEMBL261	P00915	Carbonic anhydrase I	83.71%	96.76%
CHEMBL3401	O75469	Pregnane X receptor	82.24%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.87%	95.89%

Plants that contains it

• Calocedrus formosana
• Chamaecyparis obtusa
• Juniperus chinensis

Cross-Links

• PubChem: 14757943
• LOTUS: LTS0119551
• wikiData: Q105180319