16,27-Dimethoxy-7,22-dimethyl-29,31,33-trioxa-7,22-diazaoctacyclo[19.11.3.14,32.110,14.115,19.03,8.025,35.028,34]octatriaconta-1(32),2,4(36),10(38),11,13,15,17,19(37),25,27,34-dodecaen-13-ol

Details

• Internal ID: a6d5687d-1812-4939-9397-c8aadbfb6fe8
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
• IUPAC Name: 16,27-dimethoxy-7,22-dimethyl-29,31,33-trioxa-7,22-diazaoctacyclo[19.11.3.14,32.110,14.115,19.03,8.025,35.028,34]octatriaconta-1(32),2,4(36),10(38),11,13,15,17,19(37),25,27,34-dodecaen-13-ol
• InChI: InChI=1S/C37H38N2O6/c1-38-11-9-23-17-32-33-19-25(23)28(38)15-21-5-7-30(40)26(13-21)27-14-22(6-8-31(27)41-3)16-29-35-24(10-12-39(29)2)18-34(42-4)36(37(35)45-33)44-20-43-32/h5-8,13-14,17-19,28-29,40H,9-12,15-16,20H2,1-4H3
• InChI Key: OUVZTALNXQHCLW-UHFFFAOYSA-N
• Popularity: 2 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): 72.90 Ų
• XlogP: 6.30
• Atomic LogP (AlogP): 6.45
• H-Bond Acceptor: 8
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7992	79.92%
Caco-2	+	0.6442	64.42%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.4281	42.81%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9140	91.40%
OATP1B3 inhibitior	+	0.9479	94.79%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.9892	98.92%
P-glycoprotein inhibitior	+	0.9518	95.18%
P-glycoprotein substrate	+	0.6069	60.69%
CYP3A4 substrate	+	0.6829	68.29%
CYP2C9 substrate	-	0.6079	60.79%
CYP2D6 substrate	+	0.5701	57.01%
CYP3A4 inhibition	-	0.8769	87.69%
CYP2C9 inhibition	-	0.9200	92.00%
CYP2C19 inhibition	-	0.8350	83.50%
CYP2D6 inhibition	-	0.7803	78.03%
CYP1A2 inhibition	-	0.8196	81.96%
CYP2C8 inhibition	+	0.5797	57.97%
CYP inhibitory promiscuity	-	0.9096	90.96%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6212	62.12%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.9491	94.91%
Skin irritation	-	0.7871	78.71%
Skin corrosion	-	0.9507	95.07%
Ames mutagenesis	+	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8898	88.98%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	-	0.8875	88.75%
skin sensitisation	-	0.8753	87.53%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.6675	66.75%
Acute Oral Toxicity (c)	III	0.8010	80.10%
Estrogen receptor binding	+	0.7483	74.83%
Androgen receptor binding	+	0.7578	75.78%
Thyroid receptor binding	+	0.6481	64.81%
Glucocorticoid receptor binding	+	0.8535	85.35%
Aromatase binding	+	0.5647	56.47%
PPAR gamma	+	0.5816	58.16%
Honey bee toxicity	-	0.7881	78.81%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.7927	79.27%

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	99.15%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	96.50%	96.77%
CHEMBL1951	P21397	Monoamine oxidase A	96.48%	91.49%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	95.46%	89.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.75%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.19%	85.14%
CHEMBL2056	P21728	Dopamine D1 receptor	93.67%	91.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.95%	95.56%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	92.40%	90.95%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	91.56%	82.67%
CHEMBL3438	Q05513	Protein kinase C zeta	91.20%	88.48%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	91.08%	93.40%
CHEMBL2581	P07339	Cathepsin D	91.03%	98.95%
CHEMBL217	P14416	Dopamine D2 receptor	89.45%	95.62%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	89.33%	80.78%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	89.29%	95.78%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.00%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.77%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.70%	89.00%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	88.38%	82.38%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.81%	94.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.46%	90.71%
CHEMBL4208	P20618	Proteasome component C5	86.23%	90.00%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	85.68%	91.79%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	85.16%	97.31%
CHEMBL2535	P11166	Glucose transporter	84.93%	98.75%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.64%	92.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.11%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.20%	92.94%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.18%	100.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.04%	99.15%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	81.66%	96.86%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.40%	91.03%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.89%	90.24%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.88%	96.38%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	80.40%	92.38%

Plants that contains it

• Pseudoxandra laevigata

Cross-Links

• PubChem: 85137009
• LOTUS: LTS0252200
• wikiData: Q105200487