Tetrandrine N2'-oxide

Details

• Internal ID: b38172fb-d0fe-4e77-879d-7323013738c7
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: (1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-30-oxido-7,23-dioxa-15-aza-30-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene
• SMILES (Canonical): CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6C7=CC(=C(C=C7CC[N+]6(C)[O-])OC)O3)C=C5)OC)OC
• SMILES (Isomeric): CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(C[C@H]6C7=CC(=C(C=C7CC[N+]6(C)[O-])OC)O3)C=C5)OC)OC
• InChI: InChI=1S/C38H42N2O7/c1-39-15-13-26-21-35(44-5)37(45-6)38-36(26)29(39)17-24-9-12-31(42-3)33(19-24)46-27-10-7-23(8-11-27)18-30-28-22-34(47-38)32(43-4)20-25(28)14-16-40(30,2)41/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-,40?/m0/s1
• InChI Key: XOKSQIGOCSEXEF-NGYPEZQGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₄₂N₂O₇
• Molecular Weight: 638.70 g/mol
• Exact Mass: 638.29920168 g/mol
• Topological Polar Surface Area (TPSA): 76.70 Ų
• XlogP: 6.10

Synonyms

• CHEMBL510782

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	99.49%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	96.44%	93.40%
CHEMBL261	P00915	Carbonic anhydrase I	96.36%	96.76%
CHEMBL2056	P21728	Dopamine D1 receptor	95.10%	91.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	94.88%	93.99%
CHEMBL217	P14416	Dopamine D2 receptor	94.27%	95.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.44%	95.56%
CHEMBL4302	P08183	P-glycoprotein 1	90.11%	92.98%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.83%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.77%	85.14%
CHEMBL2581	P07339	Cathepsin D	89.52%	98.95%
CHEMBL2535	P11166	Glucose transporter	88.49%	98.75%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	86.76%	97.31%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.35%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.23%	95.89%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	86.22%	100.00%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	85.81%	92.38%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	85.65%	95.78%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.63%	89.62%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	85.09%	82.38%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.59%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.79%	89.00%
CHEMBL5747	Q92793	CREB-binding protein	83.69%	95.12%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.54%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.37%	99.17%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	83.32%	96.86%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	82.44%	96.69%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	81.70%	82.67%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	81.04%	90.95%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.81%	89.50%

Plants that contains it

• Anthocercis viscosa
• Brugmansia arborea
• Cyclea barbata
• Schizanthus litoralis

Cross-Links

• PubChem: 44559015
• NPASS: NPC10871
• ChEMBL: CHEMBL510782
• LOTUS: LTS0219673
• wikiData: Q105337793