25,35-Dimethoxy-15-methyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.29,12.118,22.011,16.027,31]heptatriaconta-1(30),3(37),4,6(36),9(35),10,12(34),18(33),19,21,24,26,28,31-tetradecaen-21-ol

Details

• Internal ID: e99b4abf-a6a9-494f-918d-4fd494f1d181
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
• IUPAC Name: 25,35-dimethoxy-15-methyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.29,12.118,22.011,16.027,31]heptatriaconta-1(30),3(37),4,6(36),9(35),10,12(34),18(33),19,21,24,26,28,31-tetradecaen-21-ol
• SMILES (Canonical): CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)O)OC5=C(C=C6C=CN=C(C6=C5)CC7=CC=C(CO3)C=C7)OC)OC
• SMILES (Isomeric): CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)O)OC5=C(C=C6C=CN=C(C6=C5)CC7=CC=C(CO3)C=C7)OC)OC
• InChI: InChI=1S/C36H34N2O5/c1-38-13-11-26-18-33(40-2)35-20-28(26)30(38)15-24-8-9-31(39)32(16-24)43-36-19-27-25(17-34(36)41-3)10-12-37-29(27)14-22-4-6-23(7-5-22)21-42-35/h4-10,12,16-20,30,39H,11,13-15,21H2,1-3H3
• InChI Key: ZAFRPOUMNKKOPU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₃₄N₂O₅
• Molecular Weight: 574.70 g/mol
• Exact Mass: 574.24677219 g/mol
• Topological Polar Surface Area (TPSA): 73.30 Ų
• XlogP: 6.60
• Atomic LogP (AlogP): 7.00
• H-Bond Acceptor: 7
• 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	+	0.9291	92.91%
Caco-2	-	0.6693	66.93%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.4101	41.01%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.9248	92.48%
OATP1B3 inhibitior	+	0.9501	95.01%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	+	0.9937	99.37%
P-glycoprotein inhibitior	+	0.9543	95.43%
P-glycoprotein substrate	+	0.7803	78.03%
CYP3A4 substrate	+	0.6880	68.80%
CYP2C9 substrate	-	0.6036	60.36%
CYP2D6 substrate	+	0.6253	62.53%
CYP3A4 inhibition	-	0.7072	70.72%
CYP2C9 inhibition	-	0.9366	93.66%
CYP2C19 inhibition	-	0.9290	92.90%
CYP2D6 inhibition	-	0.8940	89.40%
CYP1A2 inhibition	-	0.6566	65.66%
CYP2C8 inhibition	+	0.7312	73.12%
CYP inhibitory promiscuity	-	0.8308	83.08%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6653	66.53%
Eye corrosion	-	0.9905	99.05%
Eye irritation	-	0.9519	95.19%
Skin irritation	-	0.7764	77.64%
Skin corrosion	-	0.9544	95.44%
Ames mutagenesis	+	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9168	91.68%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	-	0.5823	58.23%
skin sensitisation	-	0.8846	88.46%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.8372	83.72%
Acute Oral Toxicity (c)	III	0.7905	79.05%
Estrogen receptor binding	+	0.8386	83.86%
Androgen receptor binding	+	0.7169	71.69%
Thyroid receptor binding	+	0.7297	72.97%
Glucocorticoid receptor binding	+	0.8900	89.00%
Aromatase binding	+	0.6342	63.42%
PPAR gamma	+	0.7514	75.14%
Honey bee toxicity	-	0.8146	81.46%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	-	0.3798	37.98%

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	98.67%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.33%	85.14%
CHEMBL2056	P21728	Dopamine D1 receptor	95.04%	91.00%
CHEMBL1951	P21397	Monoamine oxidase A	94.88%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.32%	91.11%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	94.08%	93.40%
CHEMBL2535	P11166	Glucose transporter	93.88%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.67%	94.45%
CHEMBL5747	Q92793	CREB-binding protein	93.17%	95.12%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.86%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.84%	89.00%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	91.00%	90.95%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	90.96%	93.10%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	90.89%	89.62%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	90.04%	92.62%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.14%	99.15%
CHEMBL217	P14416	Dopamine D2 receptor	88.55%	95.62%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	88.55%	95.78%
CHEMBL2243	O00519	Anandamide amidohydrolase	88.33%	97.53%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.23%	92.94%
CHEMBL2581	P07339	Cathepsin D	87.94%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.69%	99.23%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	87.55%	100.00%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	87.33%	82.38%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.28%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.27%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.86%	99.17%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	84.17%	96.39%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	83.97%	96.00%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	82.51%	96.69%
CHEMBL4208	P20618	Proteasome component C5	81.64%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.60%	95.89%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	81.30%	80.78%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.52%	93.99%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.29%	89.05%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	80.27%	92.50%

Plants that contains it

• Cyclea atjehensis

Cross-Links

• PubChem: 101427628
• LOTUS: LTS0024291
• wikiData: Q105369852