(1R)-6,20,25-trimethoxy-30-methyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),14,18,20,22(33),24,26,31-tridecaen-21-ol

Details

• Internal ID: b4770879-40d4-4414-afad-6f668fb97c06
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: (1R)-6,20,25-trimethoxy-30-methyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),14,18,20,22(33),24,26,31-tridecaen-21-ol
• SMILES (Canonical): CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6=NCCC7=CC(=C(C(=C76)O3)O)OC)C=C5)OC
• SMILES (Isomeric): CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6=NCCC7=CC(=C(C(=C76)O3)O)OC)C=C5)OC
• InChI: InChI=1S/C36H36N2O6/c1-38-14-12-23-18-30(41-3)32-20-26(23)28(38)16-22-7-10-29(40-2)31(17-22)43-25-8-5-21(6-9-25)15-27-34-24(11-13-37-27)19-33(42-4)35(39)36(34)44-32/h5-10,17-20,28,39H,11-16H2,1-4H3/t28-/m1/s1
• InChI Key: VBJPEVUFPPPZCR-MUUNZHRXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₃₆N₂O₆
• Molecular Weight: 592.70 g/mol
• Exact Mass: 592.25733687 g/mol
• Topological Polar Surface Area (TPSA): 82.00 Ų
• XlogP: 5.80
• Atomic LogP (AlogP): 6.68
• H-Bond Acceptor: 8
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7901	79.01%
Caco-2	-	0.5590	55.90%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.4703	47.03%
OATP2B1 inhibitior	-	0.8547	85.47%
OATP1B1 inhibitior	+	0.8950	89.50%
OATP1B3 inhibitior	+	0.9403	94.03%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.9952	99.52%
P-glycoprotein inhibitior	+	0.9528	95.28%
P-glycoprotein substrate	+	0.7625	76.25%
CYP3A4 substrate	+	0.7166	71.66%
CYP2C9 substrate	-	0.6166	61.66%
CYP2D6 substrate	+	0.4532	45.32%
CYP3A4 inhibition	-	0.6487	64.87%
CYP2C9 inhibition	-	0.9224	92.24%
CYP2C19 inhibition	-	0.8854	88.54%
CYP2D6 inhibition	-	0.8767	87.67%
CYP1A2 inhibition	-	0.9002	90.02%
CYP2C8 inhibition	+	0.6694	66.94%
CYP inhibitory promiscuity	-	0.9777	97.77%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6411	64.11%
Eye corrosion	-	0.9870	98.70%
Eye irritation	-	0.9465	94.65%
Skin irritation	-	0.7673	76.73%
Skin corrosion	-	0.9422	94.22%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9061	90.61%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	-	0.8125	81.25%
skin sensitisation	-	0.8702	87.02%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.7915	79.15%
Acute Oral Toxicity (c)	III	0.7326	73.26%
Estrogen receptor binding	+	0.8483	84.83%
Androgen receptor binding	+	0.6450	64.50%
Thyroid receptor binding	+	0.7228	72.28%
Glucocorticoid receptor binding	+	0.8978	89.78%
Aromatase binding	+	0.7075	70.75%
PPAR gamma	+	0.6883	68.83%
Honey bee toxicity	-	0.7712	77.12%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.8151	81.51%

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	99.64%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.17%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.86%	95.89%
CHEMBL2581	P07339	Cathepsin D	93.30%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.65%	91.11%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.14%	95.89%
CHEMBL2056	P21728	Dopamine D1 receptor	91.07%	91.00%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	90.42%	95.78%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	89.08%	82.38%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.38%	93.99%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.71%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.46%	94.45%
CHEMBL217	P14416	Dopamine D2 receptor	87.20%	95.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.86%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.77%	94.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.51%	93.40%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.50%	86.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.84%	92.62%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.82%	90.71%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.35%	100.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.24%	97.33%
CHEMBL2535	P11166	Glucose transporter	81.02%	98.75%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	80.29%	90.95%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.13%	91.03%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.09%	89.00%

Plants that contains it

• Stephania cephalantha

Cross-Links

• PubChem: 13970972
• LOTUS: LTS0113037
• wikiData: Q105283282