9-Hydroxy-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-2-one

Details

• Internal ID: c9325a00-0930-4015-9bdd-58d0dda7265e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
• IUPAC Name: 9-hydroxy-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-2-one
• InChI: InChI=1S/C37H36N2O7/c1-39-13-11-22-18-32(44-4)36(45-5)37-33(22)27(39)15-20-6-8-28(40)25(14-20)26-16-23(7-9-29(26)42-2)35(41)34-24-19-31(46-37)30(43-3)17-21(24)10-12-38-34/h6-9,14,16-19,27,40H,10-13,15H2,1-5H3
• InChI Key: XJCFRRLSRUABCT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₃₆N₂O₇
• Molecular Weight: 620.70 g/mol
• Exact Mass: 620.25225149 g/mol
• Topological Polar Surface Area (TPSA): 99.10 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 6.20
• H-Bond Acceptor: 9
• 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	+	0.7271	72.71%
Caco-2	-	0.6686	66.86%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5502	55.02%
OATP2B1 inhibitior	-	0.7166	71.66%
OATP1B1 inhibitior	+	0.9055	90.55%
OATP1B3 inhibitior	+	0.9332	93.32%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.9874	98.74%
P-glycoprotein inhibitior	+	0.9521	95.21%
P-glycoprotein substrate	+	0.6606	66.06%
CYP3A4 substrate	+	0.7312	73.12%
CYP2C9 substrate	-	0.6264	62.64%
CYP2D6 substrate	+	0.4398	43.98%
CYP3A4 inhibition	-	0.6873	68.73%
CYP2C9 inhibition	-	0.9389	93.89%
CYP2C19 inhibition	-	0.9003	90.03%
CYP2D6 inhibition	-	0.8748	87.48%
CYP1A2 inhibition	-	0.8989	89.89%
CYP2C8 inhibition	+	0.6900	69.00%
CYP inhibitory promiscuity	-	0.9717	97.17%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6456	64.56%
Eye corrosion	-	0.9880	98.80%
Eye irritation	-	0.9503	95.03%
Skin irritation	-	0.7745	77.45%
Skin corrosion	-	0.9470	94.70%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7033	70.33%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	-	0.7125	71.25%
skin sensitisation	-	0.8662	86.62%
Respiratory toxicity	+	0.8778	87.78%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.8277	82.77%
Acute Oral Toxicity (c)	III	0.7448	74.48%
Estrogen receptor binding	+	0.8562	85.62%
Androgen receptor binding	+	0.6967	69.67%
Thyroid receptor binding	+	0.7039	70.39%
Glucocorticoid receptor binding	+	0.8572	85.72%
Aromatase binding	+	0.6476	64.76%
PPAR gamma	+	0.6242	62.42%
Honey bee toxicity	-	0.7023	70.23%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.8210	82.10%

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	99.31%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	98.11%	93.40%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	97.77%	96.38%
CHEMBL2581	P07339	Cathepsin D	97.34%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.02%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	95.81%	96.77%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.37%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.86%	85.14%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	94.57%	95.53%
CHEMBL5747	Q92793	CREB-binding protein	93.71%	95.12%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	93.41%	95.78%
CHEMBL217	P14416	Dopamine D2 receptor	92.79%	95.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.84%	89.00%
CHEMBL2056	P21728	Dopamine D1 receptor	91.08%	91.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.49%	95.89%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.18%	99.15%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.98%	99.23%
CHEMBL4302	P08183	P-glycoprotein 1	89.66%	92.98%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	88.72%	82.38%
CHEMBL261	P00915	Carbonic anhydrase I	88.56%	96.76%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	86.97%	80.78%
CHEMBL1951	P21397	Monoamine oxidase A	86.94%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.54%	86.33%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	86.54%	90.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.52%	90.71%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	84.65%	91.03%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	84.31%	100.00%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	83.88%	82.67%
CHEMBL2535	P11166	Glucose transporter	83.84%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.59%	99.17%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.12%	97.33%
CHEMBL5203	P33316	dUTP pyrophosphatase	82.70%	99.18%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	82.61%	96.67%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.38%	92.94%
CHEMBL3438	Q05513	Protein kinase C zeta	81.86%	88.48%
CHEMBL5555	O00767	Acyl-CoA desaturase	80.21%	97.50%

Plants that contains it

• Guatteria guianensis

Cross-Links

• PubChem: 14080521
• LOTUS: LTS0266772
• wikiData: Q105328858