28-Hydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-24-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone

Details

• Internal ID: 529a2946-9225-4a71-9815-b91909846176
• Taxonomy: Lignans, neolignans and related compounds > Lignan glycosides
• IUPAC Name: 28-hydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-24-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),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=C(C=CC(=C4)C(C(C(=O)N1)N(C2=O)C)O)OC5C(C(C(C(O5)CO)O)O)O)C)C)CC6=CC=C(C=C6)OC)C)C
• SMILES (Isomeric): CC1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C2CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C(C(C(=O)N1)N(C2=O)C)O)OC5C(C(C(C(O5)CO)O)O)O)C)C)CC6=CC=C(C=C6)OC)C)C
• InChI: InChI=1S/C46H58N6O15/c1-22-40(58)48-23(2)43(61)50(4)30(18-25-8-13-28(64-7)14-9-25)41(59)49-24(3)44(62)51(5)31-19-26-10-15-29(16-11-26)65-33-20-27(36(54)35(42(60)47-22)52(6)45(31)63)12-17-32(33)66-46-39(57)38(56)37(55)34(21-53)67-46/h8-17,20,22-24,30-31,34-39,46,53-57H,18-19,21H2,1-7H3,(H,47,60)(H,48,58)(H,49,59)
• InChI Key: ZDSCVBHZIXKZSG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₅₈N₆O₁₅
• Molecular Weight: 935.00 g/mol
• Exact Mass: 934.39601516 g/mol
• Topological Polar Surface Area (TPSA): 286.00 Ų
• XlogP: 0.10

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	99.63%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.92%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.93%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.71%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.48%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.86%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.55%	97.09%
CHEMBL4208	P20618	Proteasome component C5	95.11%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.68%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.96%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.83%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.50%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.22%	93.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.04%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.03%	96.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.77%	90.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.39%	95.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.91%	96.77%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.67%	86.92%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.53%	89.00%
CHEMBL1902	P62942	FK506-binding protein 1A	81.95%	97.05%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.81%	97.33%

Plants that contains it

• Rubia yunnanensis

Cross-Links

• PubChem: 75968174
• LOTUS: LTS0045376
• wikiData: Q105372668