3-[10-[(4-Methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-2,5,8,11,14,30-hexaoxo-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-hexaen-7-yl]propanamide

Details

• Internal ID: bb08379a-f0f7-4880-98ba-81583e81fb4f
• Taxonomy: Lignans, neolignans and related compounds > Lignan glycosides
• IUPAC Name: 3-[10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-2,5,8,11,14,30-hexaoxo-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-hexaen-7-yl]propanamide
• 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)CC(C(=O)N1)N(C2=O)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)CC6=CC=C(C=C6)OC)C)CCC(=O)N
• 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)CC(C(=O)N1)N(C2=O)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)CC6=CC=C(C=C6)OC)C)CCC(=O)N
• InChI: InChI=1S/C48H61N7O15/c1-24-42(61)52-31(16-18-38(49)57)46(65)53(3)32(19-26-7-12-29(67-6)13-8-26)44(63)51-25(2)45(64)55(5)34-20-27-9-14-30(15-10-27)68-36-22-28(21-33(43(62)50-24)54(4)47(34)66)11-17-35(36)69-48-41(60)40(59)39(58)37(23-56)70-48/h7-15,17,22,24-25,31-34,37,39-41,48,56,58-60H,16,18-21,23H2,1-6H3,(H2,49,57)(H,50,62)(H,51,63)(H,52,61)
• InChI Key: YPYSDFAVFSDUFJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₆₁N₇O₁₅
• Molecular Weight: 976.00 g/mol
• Exact Mass: 975.42256426 g/mol
• Topological Polar Surface Area (TPSA): 309.00 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): -1.74
• H-Bond Acceptor: 15
• H-Bond Donor: 8
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8797	87.97%
Caco-2	-	0.8620	86.20%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Nucleus	0.6442	64.42%
OATP2B1 inhibitior	-	0.7163	71.63%
OATP1B1 inhibitior	+	0.8321	83.21%
OATP1B3 inhibitior	+	0.9273	92.73%
MATE1 inhibitior	-	0.9212	92.12%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9247	92.47%
P-glycoprotein inhibitior	+	0.7536	75.36%
P-glycoprotein substrate	+	0.8701	87.01%
CYP3A4 substrate	+	0.7302	73.02%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8521	85.21%
CYP3A4 inhibition	-	0.7381	73.81%
CYP2C9 inhibition	-	0.8576	85.76%
CYP2C19 inhibition	-	0.8890	88.90%
CYP2D6 inhibition	-	0.9191	91.91%
CYP1A2 inhibition	-	0.8704	87.04%
CYP2C8 inhibition	+	0.7327	73.27%
CYP inhibitory promiscuity	-	0.9557	95.57%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6559	65.59%
Eye corrosion	-	0.9886	98.86%
Eye irritation	-	0.9043	90.43%
Skin irritation	-	0.7939	79.39%
Skin corrosion	-	0.9391	93.91%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7299	72.99%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	-	0.7323	73.23%
skin sensitisation	-	0.8941	89.41%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.9750	97.50%
Nephrotoxicity	-	0.8619	86.19%
Acute Oral Toxicity (c)	III	0.6558	65.58%
Estrogen receptor binding	+	0.8070	80.70%
Androgen receptor binding	+	0.7344	73.44%
Thyroid receptor binding	+	0.6279	62.79%
Glucocorticoid receptor binding	+	0.6739	67.39%
Aromatase binding	+	0.6067	60.67%
PPAR gamma	+	0.8072	80.72%
Honey bee toxicity	-	0.6993	69.93%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	-	0.6549	65.49%

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	99.76%	96.09%
CHEMBL2581	P07339	Cathepsin D	99.00%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.75%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.72%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.51%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.72%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.89%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.09%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.49%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.30%	95.89%
CHEMBL4208	P20618	Proteasome component C5	93.15%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.67%	94.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	91.20%	93.00%
CHEMBL2243	O00519	Anandamide amidohydrolase	88.91%	97.53%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.43%	96.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.29%	97.25%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.24%	95.89%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	88.06%	97.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.02%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.80%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.78%	90.71%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	84.01%	90.95%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	83.40%	82.38%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.16%	92.94%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.15%	96.77%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.10%	96.95%

Plants that contains it

• Rubia yunnanensis

Cross-Links

• PubChem: 75580661
• LOTUS: LTS0033015
• wikiData: Q105352069