Chondrocurine

Details

• Internal ID: f53f88fe-d043-4331-8a89-4d526a31721d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
• IUPAC Name: (1S,16R)-10,25-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-9,21-diol
• SMILES (Canonical): CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)O)O3)N(CCC6=CC(=C5O)OC)C)OC
• SMILES (Isomeric): CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC(=C(C=C7)O)O3)N(CCC6=CC(=C5O)OC)C)OC
• InChI: InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-36-34-24(19-33(42-4)35(36)40)12-14-38(2)28(34)16-22-7-10-29(39)30(17-22)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28+/m0/s1
• InChI Key: NGZXDRGWBULKFA-WUFINQPMSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₃₈N₂O₆
• Molecular Weight: 594.70 g/mol
• Exact Mass: 594.27298694 g/mol
• Topological Polar Surface Area (TPSA): 83.90 Ų
• XlogP: 6.00

Synonyms

• Chondrocurine
• UNII-LJ6BM02KTM
• LJ6BM02KTM
• 477-58-7
• EINECS 207-516-7
• Tubocuraran-7',12'-diol, 6,6'-dimethoxy-2,2'-dimethyl-
• 13H-4,6:21,24-Dietheno-8,12-metheno-1H-pyrido[3',2':14,15][1,11]dioxacycloeicosino[2,3,4-ij]isoquinoline-9,19-diol, 2,3,13a,14,15,16,25,25a-octahydro-18,29-dimethoxy-1,14-dimethyl-, (13aR,25aS)-
• TUBOCURINE
• D-CHONDROCURINE
• D-TUBOCURINE
• CHONDROCURINE [MI]
• 2'-DEMETHYLTUBOCURARINE
• SCHEMBL7161867
• DTXSID60197248
• AKOS040740392
• FT-0701716
• Q27283021

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	99.35%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.85%	91.11%
CHEMBL217	P14416	Dopamine D2 receptor	94.95%	95.62%
CHEMBL2056	P21728	Dopamine D1 receptor	94.54%	91.00%
CHEMBL2581	P07339	Cathepsin D	92.09%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.06%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.68%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.60%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.53%	95.89%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.09%	93.40%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.24%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.89%	85.14%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.67%	89.62%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	86.45%	82.38%
CHEMBL4208	P20618	Proteasome component C5	85.27%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.94%	94.00%
CHEMBL1951	P21397	Monoamine oxidase A	84.83%	91.49%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.53%	93.99%
CHEMBL2535	P11166	Glucose transporter	83.15%	98.75%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.13%	91.03%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	83.01%	91.79%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.83%	100.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.42%	89.50%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	81.12%	90.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.03%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.86%	90.71%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.73%	92.62%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	80.20%	95.78%

Plants that contains it

• Chondrodendron tomentosum
• Stephania longa

Cross-Links

• PubChem: 14947
• LOTUS: LTS0212023
• wikiData: Q27283021