10,25-Dimethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.218,21.18,12.027,31.016,35]heptatriaconta-1(30),3(37),4,6(36),8(35),9,11,18,20,24,26,31,33-tridecaene-9,32-diol

Details

• Internal ID: a3349c01-abec-411b-bfd2-e03eb2ed722e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
• IUPAC Name: 10,25-dimethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.218,21.18,12.027,31.016,35]heptatriaconta-1(30),3(37),4,6(36),8(35),9,11,18,20,24,26,31,33-tridecaene-9,32-diol
• InChI: InChI=1S/C36H36N2O6/c1-38-15-13-25-18-29(41-2)33(39)36-32(25)28(38)17-22-4-6-23(7-5-22)20-43-35-30(42-3)19-24-12-14-37-27(31(24)34(35)40)16-21-8-10-26(44-36)11-9-21/h4-11,18-19,28,39-40H,12-17,20H2,1-3H3
• InChI Key: PNKSXBKHHQUCIY-UHFFFAOYSA-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): 93.00 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 6.16
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5770	57.70%
Caco-2	-	0.7230	72.30%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5034	50.34%
OATP2B1 inhibitior	-	0.8574	85.74%
OATP1B1 inhibitior	+	0.8859	88.59%
OATP1B3 inhibitior	+	0.9375	93.75%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.9836	98.36%
P-glycoprotein inhibitior	+	0.9170	91.70%
P-glycoprotein substrate	+	0.7449	74.49%
CYP3A4 substrate	+	0.7071	70.71%
CYP2C9 substrate	-	0.6166	61.66%
CYP2D6 substrate	+	0.4532	45.32%
CYP3A4 inhibition	-	0.6126	61.26%
CYP2C9 inhibition	-	0.8975	89.75%
CYP2C19 inhibition	-	0.8561	85.61%
CYP2D6 inhibition	-	0.8766	87.66%
CYP1A2 inhibition	-	0.8732	87.32%
CYP2C8 inhibition	+	0.5912	59.12%
CYP inhibitory promiscuity	-	0.9558	95.58%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6330	63.30%
Eye corrosion	-	0.9866	98.66%
Eye irritation	-	0.9403	94.03%
Skin irritation	-	0.7790	77.90%
Skin corrosion	-	0.9431	94.31%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8978	89.78%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	-	0.6198	61.98%
skin sensitisation	-	0.8640	86.40%
Respiratory toxicity	+	0.8778	87.78%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.8368	83.68%
Acute Oral Toxicity (c)	III	0.7029	70.29%
Estrogen receptor binding	+	0.7515	75.15%
Androgen receptor binding	+	0.7298	72.98%
Thyroid receptor binding	+	0.6129	61.29%
Glucocorticoid receptor binding	+	0.7778	77.78%
Aromatase binding	+	0.6832	68.32%
PPAR gamma	+	0.5896	58.96%
Honey bee toxicity	-	0.7593	75.93%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.7300	73.00%
Fish aquatic toxicity	+	0.8312	83.12%

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	99.53%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.42%	85.14%
CHEMBL2581	P07339	Cathepsin D	93.58%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.55%	95.89%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	93.38%	93.40%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.88%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.37%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.65%	94.45%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	90.18%	95.78%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	89.55%	82.38%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.13%	94.00%
CHEMBL1951	P21397	Monoamine oxidase A	89.06%	91.49%
CHEMBL2056	P21728	Dopamine D1 receptor	87.93%	91.00%
CHEMBL2243	O00519	Anandamide amidohydrolase	86.79%	97.53%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.67%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.46%	95.89%
CHEMBL217	P14416	Dopamine D2 receptor	85.63%	95.62%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.39%	96.21%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.11%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.00%	99.17%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.81%	100.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.64%	89.62%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.61%	97.33%
CHEMBL2535	P11166	Glucose transporter	80.44%	98.75%

Plants that contains it

• Cissampelos sympodialis

Cross-Links

• PubChem: 135760676
• LOTUS: LTS0083557
• wikiData: Q104399987