Spiro[7H-indeno[4,5-d]-1,3-dioxole-7,1'(2'H)-isoquinoline]-7',8-diol, 3',4',6,8-tetrahydro-6'-methoxy-2'-methyl-, (7S-trans)-

Details

• Internal ID: 8d2dee06-eb29-4430-840c-bc80998987eb
• Taxonomy: Organoheterocyclic compounds > Tetrahydroisoquinolines
• IUPAC Name: 6-methoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-6,8-dihydrocyclopenta[g][1,3]benzodioxole]-7,8'-diol
• SMILES (Canonical): CN1CCC2=CC(=C(C=C2C13CC4=C(C3O)C5=C(C=C4)OCO5)O)OC
• SMILES (Isomeric): CN1CCC2=CC(=C(C=C2C13CC4=C(C3O)C5=C(C=C4)OCO5)O)OC
• InChI: InChI=1S/C20H21NO5/c1-21-6-5-11-7-16(24-2)14(22)8-13(11)20(21)9-12-3-4-15-18(26-10-25-15)17(12)19(20)23/h3-4,7-8,19,22-23H,5-6,9-10H2,1-2H3
• InChI Key: YUIGSRGRYOBFRF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₁NO₅
• Molecular Weight: 355.40 g/mol
• Exact Mass: 355.14197277 g/mol
• Topological Polar Surface Area (TPSA): 71.40 Ų
• XlogP: 2.00

Synonyms

• 24181-78-0
• NSC634619
• Fumaritine, (+)-
• [7S,(-)]-3',4',6,8-Tetrahydro-6'-methoxy-2'-methylspiro[7H-indeno[4,5-d]-1,3-dioxole-7,1'(2'H)-isoquinoline]-7',8alpha-diol
• Fumarophycinol
• Fumaritin
• Dihydroparfumine
• Spiro[7H-indeno[4,5-d]-1,3-dioxole-7,1'(2'H)-isoquinoline]-7',8-diol, 3',4',6,8-tetrahydro-6'-methoxy-2'-methyl-, (7S-trans)-
• O-Deacetylfumarophycine
• YUIGSRGRYOBFRF-UHFFFAOYSA-N
• AKOS040735235
• 6-methoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-6,8-dihydrocyclopenta[g][1,3]benzodioxole]-7,8'-diol
• Spiro[7H-indeno[4,5-d]-1,3-dioxole-7,1'(2'H)-isoquinoline]-7',8-diol, 3',4',6,8-tetrahydro-6'-methoxy-2'-methyl-
• 6-methoxy-2-methyl-spiro[3,4-dihydroisoquinoline-1,7'-6,8-dihydrocyclopenta[g][1,3]benzodioxole]-7,8'-diol
• Spiro[7H-indeno[4,5-d]-1,3-dioxole-7,1'(2'H)-isoquinoline]-7',8-diol, 3',4',6,8-tetrahydro-6'-methoxy-2'-methyl-, trans-

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.23%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.85%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.48%	95.56%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	93.78%	82.67%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.27%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.26%	86.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	91.90%	92.62%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	91.61%	91.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.29%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.43%	94.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	90.41%	89.62%
CHEMBL4208	P20618	Proteasome component C5	90.15%	90.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.49%	92.94%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.32%	93.40%
CHEMBL4040	P28482	MAP kinase ERK2	88.73%	83.82%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.59%	96.77%
CHEMBL2581	P07339	Cathepsin D	87.18%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.61%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.33%	89.00%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	82.67%	90.95%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	82.58%	82.38%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.47%	91.03%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.41%	90.24%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.10%	89.50%

Plants that contains it

• Fumaria capreolata
• Fumaria densiflora
• Fumaria gaillardotii
• Fumaria indica
• Fumaria judaica
• Fumaria officinalis
• Fumaria parviflora
• Fumaria petteri
• Fumaria schleicheri

Cross-Links

• PubChem: 366269
• LOTUS: LTS0208333
• wikiData: Q104667278