ZT72DJ66LU

Details

• Internal ID: b3ecc365-66ad-4400-bfbf-6ca8b8095e1f
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans
• IUPAC Name: (1S,4S,7R,9R,10R,14R)-7-(furan-3-yl)-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadec-12-ene-5,15-dione
• SMILES (Canonical): CC12CC(OC(=O)C1CCC34C2CC=CC3C(=O)OC4)C5=COC=C5
• SMILES (Isomeric): C[C@]12C[C@@H](OC(=O)[C@H]1CC[C@]34[C@@H]2CC=C[C@H]3C(=O)OC4)C5=COC=C5
• InChI: InChI=1S/C20H22O5/c1-19-9-15(12-6-8-23-10-12)25-18(22)13(19)5-7-20-11-24-17(21)14(20)3-2-4-16(19)20/h2-3,6,8,10,13-16H,4-5,7,9,11H2,1H3/t13-,14+,15-,16-,19+,20-/m1/s1
• InChI Key: OVZMEMYVSDTLOA-XNCJAFBWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂O₅
• Molecular Weight: 342.40 g/mol
• Exact Mass: 342.14672380 g/mol
• Topological Polar Surface Area (TPSA): 65.70 Ų
• XlogP: 2.80

Synonyms

• ZT72DJ66LU
• 67927-55-3
• NSC-310634
• AKOS040753910
• (3R,4AR,4BR,7AR,10AS,12AS)-3-(3-FURANYL)-3,4,4A,5,7A,11,12,12A-OCTAHYDRO-4A-METHYL-1H,10H-FURO(3',4':4A,5)NAPHTHO(2,1-C)PYRAN-1,8(4BH)-DIONE
• 1H,10H-FURO(3',4':4A,5)NAPHTHO(2,1-C)PYRAN-1,8(4BH)-DIONE, 3-(3-FURANYL)-3,4,4A,5,7A,11,12,12A-OCTAHYDRO-4A-METHYL-, (3R,4AR,4BR,7AR,10AS,12AS)-

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	95.75%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.56%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.27%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.25%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.28%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.11%	95.56%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.55%	96.38%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.17%	97.25%
CHEMBL1937	Q92769	Histone deacetylase 2	86.97%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.43%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.78%	99.23%
CHEMBL3038469	P24941	CDK2/Cyclin A	83.75%	91.38%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.34%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.00%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.52%	86.33%

Plants that contains it

• Salvia rhyacophila
• Salvia splendens

Cross-Links

• PubChem: 15705466
• LOTUS: LTS0197392
• wikiData: Q105201747