(1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-25-nitro-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23(31),24,26,32-hexaene-2,5,8,11,14,30-hexone

Details

• Internal ID: c3588bc8-7457-4397-82d5-711b4fa8d298
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: (1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-25-nitro-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23(31),24,26,32-hexaene-2,5,8,11,14,30-hexone
• SMILES (Canonical): CC1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C2CC3=CC=C(C=C3)OC4=CC(=CC(=C4OC)[N+](=O)[O-])CC(C(=O)N1)N(C2=O)C)C)C)CC5=CC=C(C=C5)OC)C)C
• SMILES (Isomeric): C[C@@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H]2CC3=CC=C(C=C3)OC4=CC(=CC(=C4OC)[N+](=O)[O-])C[C@@H](C(=O)N1)N(C2=O)C)C)C)CC5=CC=C(C=C5)OC)C)C
• InChI: InChI=1S/C41H49N7O11/c1-22-36(49)43-23(2)39(52)45(4)31(17-25-9-13-28(57-7)14-10-25)38(51)44-24(3)40(53)47(6)33-18-26-11-15-29(16-12-26)59-34-21-27(19-30(48(55)56)35(34)58-8)20-32(37(50)42-22)46(5)41(33)54/h9-16,19,21-24,31-33H,17-18,20H2,1-8H3,(H,42,50)(H,43,49)(H,44,51)/t22-,23+,24+,31+,32+,33+/m1/s1
• InChI Key: QZCXDSFOCVUAHG-KAFNCUNNSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₄₉N₇O₁₁
• Molecular Weight: 815.90 g/mol
• Exact Mass: 815.34900540 g/mol
• Topological Polar Surface Area (TPSA): 222.00 Ų
• XlogP: 3.20

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
CHEMBL2581	P07339	Cathepsin D	98.94%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.29%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.17%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.63%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.32%	95.56%
CHEMBL4208	P20618	Proteasome component C5	95.02%	90.00%
CHEMBL1902	P62942	FK506-binding protein 1A	93.51%	97.05%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.44%	99.17%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	91.00%	93.40%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.12%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.26%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.83%	95.89%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	87.74%	95.53%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.40%	94.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.75%	91.11%
CHEMBL3902	P09211	Glutathione S-transferase Pi	86.30%	93.81%
CHEMBL3492	P49721	Proteasome Macropain subunit	85.81%	90.24%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.65%	96.77%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.59%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.58%	97.25%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.03%	93.00%
CHEMBL2535	P11166	Glucose transporter	83.85%	98.75%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.45%	86.92%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.66%	96.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.42%	90.71%
CHEMBL5747	Q92793	CREB-binding protein	81.49%	95.12%
CHEMBL332	P03956	Matrix metalloproteinase-1	80.99%	94.50%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.54%	95.71%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.24%	93.99%

Plants that contains it

• Rubia cordifolia

Cross-Links

• PubChem: 44455362
• LOTUS: LTS0077137
• wikiData: Q105231797