Oxycanthine

Details

• Internal ID: f10b1f6d-455e-42ac-a09a-5323a8531db2
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: 20,21,25-trimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaen-6-ol
• SMILES (Canonical): CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6C)OC)O3)O)OC)OC
• SMILES (Isomeric): CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6C)OC)O3)O)OC)OC
• InChI: InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)17-23-8-11-30(40)31(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3
• InChI Key: HGNHIFJNOKGSKI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₄₀N₂O₆
• Molecular Weight: 608.70 g/mol
• Exact Mass: 608.28863700 g/mol
• Topological Polar Surface Area (TPSA): 72.90 Ų
• XlogP: 6.30

Synonyms

• NSC645315
• 6,6',7-Trimethoxy-2,2'-dimethyloxyacanthan-12'-ol
• NSC93135
• NSC-645315
• Vovkin 9
• HGNHIFJNOKGSKI-UHFFFAOYSA-N
• HMS3347D01
• AKOS000277740
• AKOS037623514
• NCI60_015453
• PD011264
• 6,6'7-Trimethoxy-2,2'-dimethyl-Oxyacanthan-12'-ol
• Oxyacanthan-12'-ol,6',7-trimethoxy-2,2'-dimethyl-
• 6,6',7-Trimethoxy-2,2'-dimethyloxyacanthan-12'-ol #
• 6,6'7'-Trimethoxy-2,2'-dimethyl-Oxyacanthan-12'-ol
• Oxyacanthan-12'-ol,6',7'-trimethoxy-2,2'-dimethyl-
• 6,21-Dioxa-13,28-diazaheptacyclo[3.25.1(27,5).0(1,31).2(7.14).0(10,33).1(16.20).2(22.25)]hexatriacontan-1,3,5,7,9,16,18,20,22,24,33,36-dodecaene, 13,28-dimethyl-19-hydroxy-3,4,8-tris(methoxy)-

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	99.44%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.17%	91.11%
CHEMBL217	P14416	Dopamine D2 receptor	95.68%	95.62%
CHEMBL2056	P21728	Dopamine D1 receptor	94.82%	91.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	93.37%	93.99%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.21%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.72%	93.40%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.74%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.85%	85.14%
CHEMBL261	P00915	Carbonic anhydrase I	88.82%	96.76%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	88.57%	89.62%
CHEMBL2535	P11166	Glucose transporter	87.49%	98.75%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	87.36%	82.38%
CHEMBL2581	P07339	Cathepsin D	86.64%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.52%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.06%	95.89%
CHEMBL4208	P20618	Proteasome component C5	84.85%	90.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	84.73%	91.03%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	83.45%	82.67%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.31%	92.94%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.25%	99.17%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.24%	100.00%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	83.10%	80.78%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.00%	90.71%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.65%	89.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.25%	94.00%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	80.56%	95.78%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.48%	86.33%

Plants that contains it

• Berberis aquifolium
• Berberis aristata
• Berberis crataegina
• Berberis heteropoda
• Berberis integerrima
• Berberis lycium
• Berberis nummularia
• Berberis thunbergii
• Berberis vulgaris
• Daphnandra johnsonii
• Daphnandra repandula

Cross-Links

• PubChem: 371257
• LOTUS: LTS0182870
• wikiData: Q105027866