10,25-Dimethoxy-14,30-dimethyl-7,23-dioxa-14,30-diazaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-9,21-diol

Details

• Internal ID: 82a9a9fa-21da-4c90-9b85-4bc3474218a4
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
• IUPAC Name: 10,25-dimethoxy-14,30-dimethyl-7,23-dioxa-14,30-diazaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-9,21-diol
• InChI: InChI=1S/C36H38N2O6/c1-37-19-24-13-22-7-10-29(39)30(15-22)44-32-18-27-23(16-31(32)41-3)11-12-38(2)28(27)14-21-5-8-26(9-6-21)43-36-34(24)25(20-37)17-33(42-4)35(36)40/h5-10,15-18,24,28,39-40H,11-14,19-20H2,1-4H3
• InChI Key: TYIREINLPKKEOO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₃₈N₂O₆
• Molecular Weight: 594.70 g/mol
• Exact Mass: 594.27298694 g/mol
• Topological Polar Surface Area (TPSA): 83.90 Ų
• XlogP: 5.80
• Atomic LogP (AlogP): 6.56
• 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	+	0.7408	74.08%
Caco-2	-	0.6125	61.25%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.3833	38.33%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9146	91.46%
OATP1B3 inhibitior	+	0.9425	94.25%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9881	98.81%
P-glycoprotein inhibitior	+	0.9247	92.47%
P-glycoprotein substrate	+	0.7429	74.29%
CYP3A4 substrate	+	0.7047	70.47%
CYP2C9 substrate	-	0.6106	61.06%
CYP2D6 substrate	+	0.7174	71.74%
CYP3A4 inhibition	-	0.8435	84.35%
CYP2C9 inhibition	-	0.9546	95.46%
CYP2C19 inhibition	-	0.9065	90.65%
CYP2D6 inhibition	-	0.9182	91.82%
CYP1A2 inhibition	-	0.8844	88.44%
CYP2C8 inhibition	+	0.6472	64.72%
CYP inhibitory promiscuity	-	0.9543	95.43%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6469	64.69%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.9477	94.77%
Skin irritation	-	0.7928	79.28%
Skin corrosion	-	0.9495	94.95%
Ames mutagenesis	+	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9032	90.32%
Micronuclear	+	0.5300	53.00%
Hepatotoxicity	-	0.8500	85.00%
skin sensitisation	-	0.8866	88.66%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.7600	76.00%
Acute Oral Toxicity (c)	III	0.6729	67.29%
Estrogen receptor binding	+	0.7474	74.74%
Androgen receptor binding	+	0.6922	69.22%
Thyroid receptor binding	+	0.6289	62.89%
Glucocorticoid receptor binding	+	0.8641	86.41%
Aromatase binding	+	0.6829	68.29%
PPAR gamma	+	0.5446	54.46%
Honey bee toxicity	-	0.7145	71.45%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	+	0.8281	82.81%

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	99.28%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.36%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.60%	94.45%
CHEMBL2056	P21728	Dopamine D1 receptor	93.75%	91.00%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	93.08%	91.79%
CHEMBL2581	P07339	Cathepsin D	92.96%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	92.45%	93.40%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.78%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.67%	95.89%
CHEMBL3192	Q9BY41	Histone deacetylase 8	91.44%	93.99%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	90.88%	82.38%
CHEMBL217	P14416	Dopamine D2 receptor	90.42%	95.62%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	89.05%	91.03%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.48%	95.56%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	86.31%	90.95%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.09%	89.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.84%	99.17%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	85.84%	100.00%
CHEMBL2535	P11166	Glucose transporter	85.80%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.73%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.38%	94.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.36%	93.65%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.29%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.00%	90.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.81%	85.14%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.54%	89.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.20%	92.62%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.52%	99.15%
CHEMBL4208	P20618	Proteasome component C5	80.28%	90.00%

Plants that contains it

• Curarea toxicofera

Cross-Links

• PubChem: 162843897
• LOTUS: LTS0121616
• wikiData: Q105267359