Fumarophycin

Details

• Internal ID: dd7365f8-81e7-4266-87be-c9b85d352b62
• Taxonomy: Organoheterocyclic compounds > Tetrahydroisoquinolines
• IUPAC Name: (7-hydroxy-6-methoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-6,8-dihydrocyclopenta[g][1,3]benzodioxole]-8'-yl) acetate
• SMILES (Canonical): CC(=O)OC1C2=C(CC13C4=CC(=C(C=C4CCN3C)OC)O)C=CC5=C2OCO5
• SMILES (Isomeric): CC(=O)OC1C2=C(CC13C4=CC(=C(C=C4CCN3C)OC)O)C=CC5=C2OCO5
• InChI: InChI=1S/C22H23NO6/c1-12(24)29-21-19-14(4-5-17-20(19)28-11-27-17)10-22(21)15-9-16(25)18(26-3)8-13(15)6-7-23(22)2/h4-5,8-9,21,25H,6-7,10-11H2,1-3H3
• InChI Key: VIRGMCFNCOBYML-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₃NO₆
• Molecular Weight: 397.40 g/mol
• Exact Mass: 397.15253745 g/mol
• Topological Polar Surface Area (TPSA): 77.50 Ų
• XlogP: 2.50

Synonyms

• Fumarophycine
• Fumaritine acetate
• O-Acetylfumaritine
• VIRGMCFNCOBYML-UHFFFAOYSA-N
• 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-, 8-acetate, (7S-trans)-
• 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-, 8-acetate, 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	99.55%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.89%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	95.54%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.00%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.31%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.04%	86.33%
CHEMBL2581	P07339	Cathepsin D	92.17%	98.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	90.51%	92.62%
CHEMBL4208	P20618	Proteasome component C5	90.23%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.80%	94.00%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	88.55%	82.67%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.19%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.85%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.23%	89.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.81%	89.50%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	84.48%	90.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.07%	99.17%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.40%	92.94%
CHEMBL340	P08684	Cytochrome P450 3A4	82.22%	91.19%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.20%	89.62%

Plants that contains it

• Fumaria officinalis

Cross-Links

• PubChem: 631930
• LOTUS: LTS0232790
• wikiData: Q105286971