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-3(35),4,6,8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-ol

Details

• Internal ID: d5f4eadd-846b-4397-9952-bbb56f7b2faa
• 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-3(35),4,6,8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-ol
• SMILES (Canonical): CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C4)O)C5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6)OC)O3)OC)OC)OC
• SMILES (Isomeric): CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C4)O)C5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6)OC)O3)OC)OC)OC
• InChI: InChI=1S/C37H40N2O6/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/h6-9,14-15,18-20,28-29,38,40H,10-13,16-17H2,1-5H3
• InChI Key: AKWOOAJQRQRUCU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₄₀N₂O₆
• Molecular Weight: 608.70 g/mol
• Exact Mass: 608.28863700 g/mol
• Topological Polar Surface Area (TPSA): 81.70 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 6.40
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7908	79.08%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Lysosomes	0.6772	67.72%
OATP2B1 inhibitior	-	0.8593	85.93%
OATP1B1 inhibitior	+	0.9143	91.43%
OATP1B3 inhibitior	+	0.9417	94.17%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9882	98.82%
P-glycoprotein inhibitior	+	0.9387	93.87%
P-glycoprotein substrate	+	0.6834	68.34%
CYP3A4 substrate	+	0.7010	70.10%
CYP2C9 substrate	-	0.8037	80.37%
CYP2D6 substrate	+	0.7102	71.02%
CYP3A4 inhibition	-	0.9272	92.72%
CYP2C9 inhibition	-	0.9394	93.94%
CYP2C19 inhibition	-	0.9392	93.92%
CYP2D6 inhibition	-	0.9464	94.64%
CYP1A2 inhibition	-	0.9322	93.22%
CYP2C8 inhibition	+	0.6733	67.33%
CYP inhibitory promiscuity	-	0.9852	98.52%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6597	65.97%
Eye corrosion	-	0.9857	98.57%
Eye irritation	-	0.9495	94.95%
Skin irritation	-	0.7660	76.60%
Skin corrosion	-	0.9412	94.12%
Ames mutagenesis	+	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8474	84.74%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	-	0.8375	83.75%
skin sensitisation	-	0.8791	87.91%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.8852	88.52%
Acute Oral Toxicity (c)	III	0.5946	59.46%
Estrogen receptor binding	+	0.7855	78.55%
Androgen receptor binding	+	0.7393	73.93%
Thyroid receptor binding	+	0.6767	67.67%
Glucocorticoid receptor binding	+	0.8433	84.33%
Aromatase binding	+	0.5951	59.51%
PPAR gamma	+	0.6403	64.03%
Honey bee toxicity	-	0.7866	78.66%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.6661	66.61%

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	99.43%	96.09%
CHEMBL2056	P21728	Dopamine D1 receptor	96.27%	91.00%
CHEMBL217	P14416	Dopamine D2 receptor	95.56%	95.62%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.56%	85.14%
CHEMBL2581	P07339	Cathepsin D	92.74%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	91.53%	93.40%
CHEMBL2535	P11166	Glucose transporter	91.52%	98.75%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	91.27%	91.03%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.04%	91.11%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	90.32%	97.31%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.83%	95.56%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	89.34%	95.78%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.86%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.50%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.08%	89.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	87.03%	89.62%
CHEMBL4208	P20618	Proteasome component C5	86.97%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.43%	94.45%
CHEMBL3192	Q9BY41	Histone deacetylase 8	86.05%	93.99%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	85.67%	80.78%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	85.32%	95.53%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.16%	97.09%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	84.96%	90.95%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.86%	89.50%
CHEMBL5747	Q92793	CREB-binding protein	84.67%	95.12%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	84.26%	91.79%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	84.07%	82.38%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.35%	92.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.56%	86.33%
CHEMBL261	P00915	Carbonic anhydrase I	82.48%	96.76%
CHEMBL4302	P08183	P-glycoprotein 1	82.43%	92.98%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	82.16%	96.86%
CHEMBL1951	P21397	Monoamine oxidase A	82.10%	91.49%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	81.44%	82.67%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.75%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.67%	99.15%

Plants that contains it

• Guatteria guianensis

Cross-Links

• PubChem: 14080512
• LOTUS: LTS0013728
• wikiData: Q104913885