20,25-Dimethoxy-30-methyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),14,16,18,20,22(33),24,26,31-tetradecaene-6,21-diol

Details

• Internal ID: 85a3a52e-6af6-419f-9ace-b8cd6d3d3a33
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
• IUPAC Name: 20,25-dimethoxy-30-methyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),14,16,18,20,22(33),24,26,31-tetradecaene-6,21-diol
• InChI: InChI=1S/C35H32N2O6/c1-37-13-11-22-17-30(40-2)31-19-25(22)27(37)15-21-6-9-28(38)29(16-21)42-24-7-4-20(5-8-24)14-26-33-23(10-12-36-26)18-32(41-3)34(39)35(33)43-31/h4-10,12,16-19,27,38-39H,11,13-15H2,1-3H3
• InChI Key: PWVLBPQSZKHZHU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₃₂N₂O₆
• Molecular Weight: 576.60 g/mol
• Exact Mass: 576.22603674 g/mol
• Topological Polar Surface Area (TPSA): 93.50 Ų
• XlogP: 6.30
• Atomic LogP (AlogP): 6.92
• 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	+	0.7926	79.26%
Caco-2	-	0.6651	66.51%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.4741	47.41%
OATP2B1 inhibitior	-	0.8562	85.62%
OATP1B1 inhibitior	+	0.9052	90.52%
OATP1B3 inhibitior	+	0.9396	93.96%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.9924	99.24%
P-glycoprotein inhibitior	+	0.9390	93.90%
P-glycoprotein substrate	+	0.7406	74.06%
CYP3A4 substrate	+	0.6927	69.27%
CYP2C9 substrate	-	0.6036	60.36%
CYP2D6 substrate	+	0.6253	62.53%
CYP3A4 inhibition	-	0.8342	83.42%
CYP2C9 inhibition	-	0.9308	93.08%
CYP2C19 inhibition	-	0.8673	86.73%
CYP2D6 inhibition	-	0.8407	84.07%
CYP1A2 inhibition	-	0.7049	70.49%
CYP2C8 inhibition	+	0.7719	77.19%
CYP inhibitory promiscuity	-	0.8886	88.86%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6382	63.82%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.9465	94.65%
Skin irritation	-	0.7887	78.87%
Skin corrosion	-	0.9502	95.02%
Ames mutagenesis	+	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8700	87.00%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	-	0.8074	80.74%
skin sensitisation	-	0.8876	88.76%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.8581	85.81%
Acute Oral Toxicity (c)	III	0.7307	73.07%
Estrogen receptor binding	+	0.8573	85.73%
Androgen receptor binding	+	0.6894	68.94%
Thyroid receptor binding	+	0.7207	72.07%
Glucocorticoid receptor binding	+	0.8654	86.54%
Aromatase binding	+	0.6165	61.65%
PPAR gamma	+	0.7302	73.02%
Honey bee toxicity	-	0.7612	76.12%
Biodegradation	-	1.0000	100.00%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.7758	77.58%

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	99.40%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.18%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.06%	91.11%
CHEMBL2056	P21728	Dopamine D1 receptor	94.88%	91.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.90%	94.00%
CHEMBL1951	P21397	Monoamine oxidase A	93.77%	91.49%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	92.22%	91.03%
CHEMBL5747	Q92793	CREB-binding protein	90.54%	95.12%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.41%	86.33%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	89.83%	95.78%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.78%	99.15%
CHEMBL4208	P20618	Proteasome component C5	89.59%	90.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	89.09%	93.10%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	88.64%	89.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.50%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.38%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.32%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.24%	92.94%
CHEMBL2535	P11166	Glucose transporter	87.81%	98.75%
CHEMBL2243	O00519	Anandamide amidohydrolase	87.75%	97.53%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.61%	90.71%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	87.45%	100.00%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	87.18%	82.38%
CHEMBL3192	Q9BY41	Histone deacetylase 8	86.75%	93.99%
CHEMBL2581	P07339	Cathepsin D	86.68%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.18%	95.89%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	85.62%	96.39%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	85.52%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.42%	99.23%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.04%	92.62%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	84.68%	90.95%
CHEMBL217	P14416	Dopamine D2 receptor	83.33%	95.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.70%	95.56%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	80.23%	82.67%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.09%	93.40%

Plants that contains it

• Cyclea racemosa

Cross-Links

• PubChem: 56671107
• LOTUS: LTS0258470
• wikiData: Q105216022