6,20,21,25-Tetramethoxy-15-methyl-23-oxa-15,30-diazaheptacyclo[22.6.2.13,7.18,12.114,18.027,31.022,33]pentatriaconta-1(30),3(35),4,6,8,10,12(34),18,20,22(33),24,26,31-tridecaen-9-ol

Details

• Internal ID: 6e11a20a-1dc5-4638-a1c7-e42c927c425f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
• IUPAC Name: 6,20,21,25-tetramethoxy-15-methyl-23-oxa-15,30-diazaheptacyclo[22.6.2.13,7.18,12.114,18.027,31.022,33]pentatriaconta-1(30),3(35),4,6,8,10,12(34),18,20,22(33),24,26,31-tridecaen-9-ol
• SMILES (Canonical): CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C4)O)C5=C(C=CC(=C5)CC6=NCCC7=CC(=C(O3)C=C76)OC)OC)OC)OC
• SMILES (Isomeric): CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C4)O)C5=C(C=CC(=C5)CC6=NCCC7=CC(=C(O3)C=C76)OC)OC)OC)OC
• InChI: InChI=1S/C37H38N2O6/c1-39-13-11-24-19-34(43-4)36(44-5)37-35(24)29(39)17-22-6-8-30(40)26(14-22)27-15-21(7-9-31(27)41-2)16-28-25-20-33(45-37)32(42-3)18-23(25)10-12-38-28/h6-9,14-15,18-20,29,40H,10-13,16-17H2,1-5H3
• InChI Key: FUXUCSVYWNRCDR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₃₈N₂O₆
• Molecular Weight: 606.70 g/mol
• Exact Mass: 606.27298694 g/mol
• Topological Polar Surface Area (TPSA): 82.00 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 6.56
• H-Bond Acceptor: 8
• H-Bond Donor: 1
• Rotatable Bonds: 4

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	-	0.5664	56.64%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.4703	47.03%
OATP2B1 inhibitior	-	0.8538	85.38%
OATP1B1 inhibitior	+	0.9063	90.63%
OATP1B3 inhibitior	+	0.9403	94.03%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.9864	98.64%
P-glycoprotein inhibitior	+	0.9495	94.95%
P-glycoprotein substrate	+	0.6879	68.79%
CYP3A4 substrate	+	0.7129	71.29%
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	+	0.6613	66.13%
CYP inhibitory promiscuity	-	0.9777	97.77%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6411	64.11%
Eye corrosion	-	0.9870	98.70%
Eye irritation	-	0.9485	94.85%
Skin irritation	-	0.7673	76.73%
Skin corrosion	-	0.9422	94.22%
Ames mutagenesis	+	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8659	86.59%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	-	0.7125	71.25%
skin sensitisation	-	0.8702	87.02%
Respiratory toxicity	+	0.8778	87.78%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.8514	85.14%
Acute Oral Toxicity (c)	III	0.7326	73.26%
Estrogen receptor binding	+	0.8381	83.81%
Androgen receptor binding	+	0.7230	72.30%
Thyroid receptor binding	+	0.7350	73.50%
Glucocorticoid receptor binding	+	0.8222	82.22%
Aromatase binding	+	0.6170	61.70%
PPAR gamma	+	0.6439	64.39%
Honey bee toxicity	-	0.7652	76.52%
Biodegradation	-	1.0000	100.00%
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	99.57%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	96.30%	91.49%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	93.44%	95.78%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	92.58%	93.40%
CHEMBL217	P14416	Dopamine D2 receptor	92.50%	95.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.74%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.54%	95.56%
CHEMBL2056	P21728	Dopamine D1 receptor	91.39%	91.00%
CHEMBL5747	Q92793	CREB-binding protein	91.23%	95.12%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	91.06%	82.38%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.84%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.66%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.30%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.28%	99.17%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.91%	96.77%
CHEMBL2535	P11166	Glucose transporter	87.94%	98.75%
CHEMBL4302	P08183	P-glycoprotein 1	87.89%	92.98%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.13%	85.14%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.35%	92.94%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.76%	99.15%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	85.30%	91.79%
CHEMBL261	P00915	Carbonic anhydrase I	85.13%	96.76%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	85.02%	95.53%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	84.73%	90.95%
CHEMBL3438	Q05513	Protein kinase C zeta	84.72%	88.48%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	84.72%	82.67%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	84.04%	91.03%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	83.82%	97.31%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	83.61%	80.78%
CHEMBL4208	P20618	Proteasome component C5	83.22%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.14%	89.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.30%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.91%	99.23%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.90%	89.62%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.30%	96.38%

Plants that contains it

• Guatteria guianensis

Cross-Links

• PubChem: 14080519
• LOTUS: LTS0171623
• wikiData: Q105002149