(1S,15R)-10,21,22,26-tetramethoxy-16,31-dimethyl-8,24-dioxa-16,31-diazaheptacyclo[23.6.2.13,7.19,13.115,19.028,32.023,34]hexatriaconta-3(36),4,6,9,11,13(35),19,21,23(34),25,27,32-dodecaene

Details

• Internal ID: 15bd734c-3d85-4b79-98f9-29e458e980ec
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
• IUPAC Name: (1S,15R)-10,21,22,26-tetramethoxy-16,31-dimethyl-8,24-dioxa-16,31-diazaheptacyclo[23.6.2.13,7.19,13.115,19.028,32.023,34]hexatriaconta-3(36),4,6,9,11,13(35),19,21,23(34),25,27,32-dodecaene
• SMILES (Canonical): CN1CCC2=CC(=C3C=C2C1CC4=CC(=CC=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC
• SMILES (Isomeric): CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC(=CC=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC
• InChI: InChI=1S/C38H42N2O6/c1-39-14-12-25-20-32(42-4)34-22-28(25)29(39)17-23-8-7-9-27(16-23)45-33-19-24(10-11-31(33)41-3)18-30-36-26(13-15-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-11,16,19-22,29-30H,12-15,17-18H2,1-6H3/t29-,30+/m0/s1
• InChI Key: WTXHFWYAETTXNF-XZWHSSHBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₄₂N₂O₆
• Molecular Weight: 622.70 g/mol
• Exact Mass: 622.30428706 g/mol
• Topological Polar Surface Area (TPSA): 61.90 Ų
• XlogP: 6.70

Synonyms

There are no found synonyms.

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	99.39%	96.09%
CHEMBL2056	P21728	Dopamine D1 receptor	95.48%	91.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	95.31%	93.99%
CHEMBL217	P14416	Dopamine D2 receptor	94.15%	95.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.52%	95.56%
CHEMBL2535	P11166	Glucose transporter	90.80%	98.75%
CHEMBL2581	P07339	Cathepsin D	90.60%	98.95%
CHEMBL4302	P08183	P-glycoprotein 1	90.37%	92.98%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.07%	86.33%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	89.38%	82.38%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	88.12%	89.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.69%	95.89%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.08%	93.40%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	84.55%	100.00%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	84.29%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.33%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.27%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.18%	95.89%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	82.53%	95.78%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	82.12%	90.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.02%	89.00%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	80.37%	96.39%
CHEMBL261	P00915	Carbonic anhydrase I	80.35%	96.76%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	80.02%	94.03%

Plants that contains it

• Berberis brandisiana
• Berberis sibirica
• Berberis vulgaris
• Cocculus laurifolius
• Pycnarrhena manillensis
• Pycnarrhena novoguineensis
• Stephania cephalantha
• Stephania elegans
• Stephania pierrei

Cross-Links

• PubChem: 161604992
• LOTUS: LTS0110718
• wikiData: Q105312846