21,22,26-Trimethoxy-16,31-dimethyl-8,24-dioxa-16,31-diazaheptacyclo[23.6.2.13,7.19,13.115,19.028,32.023,34]hexatriaconta-3(36),4,6,9,11,13(35),19,21,23(34),25,27,32-dodecaen-10-ol

Details

• Internal ID: 6d83f070-daca-4d93-88c1-08318536bd92
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
• IUPAC Name: 21,22,26-trimethoxy-16,31-dimethyl-8,24-dioxa-16,31-diazaheptacyclo[23.6.2.13,7.19,13.115,19.028,32.023,34]hexatriaconta-3(36),4,6,9,11,13(35),19,21,23(34),25,27,32-dodecaen-10-ol
• SMILES (Canonical): CN1CCC2=CC(=C3C=C2C1CC4=CC(=CC=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC
• SMILES (Isomeric): CN1CCC2=CC(=C3C=C2C1CC4=CC(=CC=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC
• InChI: InChI=1S/C37H40N2O6/c1-38-13-11-24-19-32(41-3)33-21-27(24)28(38)16-22-7-6-8-26(15-22)44-31-18-23(9-10-30(31)40)17-29-35-25(12-14-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-10,15,18-21,28-29,40H,11-14,16-17H2,1-5H3
• InChI Key: LKECRKCAEKJIGY-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): 72.90 Ų
• XlogP: 6.30
• Atomic LogP (AlogP): 6.86
• H-Bond Acceptor: 8
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8474	84.74%
Caco-2	+	0.6005	60.05%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.4795	47.95%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9416	94.16%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.9952	99.52%
P-glycoprotein inhibitior	+	0.9531	95.31%
P-glycoprotein substrate	+	0.5662	56.62%
CYP3A4 substrate	+	0.6956	69.56%
CYP2C9 substrate	+	0.7890	78.90%
CYP2D6 substrate	+	0.7253	72.53%
CYP3A4 inhibition	-	0.8481	84.81%
CYP2C9 inhibition	-	0.9517	95.17%
CYP2C19 inhibition	-	0.9248	92.48%
CYP2D6 inhibition	-	0.9231	92.31%
CYP1A2 inhibition	-	0.9157	91.57%
CYP2C8 inhibition	+	0.6511	65.11%
CYP inhibitory promiscuity	-	0.9706	97.06%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6360	63.60%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.9410	94.10%
Skin irritation	-	0.7831	78.31%
Skin corrosion	-	0.9539	95.39%
Ames mutagenesis	+	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8915	89.15%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	-	0.9000	90.00%
skin sensitisation	-	0.8898	88.98%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.8856	88.56%
Acute Oral Toxicity (c)	III	0.7616	76.16%
Estrogen receptor binding	+	0.7862	78.62%
Androgen receptor binding	+	0.7414	74.14%
Thyroid receptor binding	+	0.6567	65.67%
Glucocorticoid receptor binding	+	0.8403	84.03%
Aromatase binding	+	0.5941	59.41%
PPAR gamma	+	0.5337	53.37%
Honey bee toxicity	-	0.8011	80.11%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.7947	79.47%

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	99.41%	96.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	95.96%	93.99%
CHEMBL2056	P21728	Dopamine D1 receptor	95.92%	91.00%
CHEMBL217	P14416	Dopamine D2 receptor	95.85%	95.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.00%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.34%	95.56%
CHEMBL2535	P11166	Glucose transporter	92.07%	98.75%
CHEMBL2581	P07339	Cathepsin D	91.04%	98.95%
CHEMBL261	P00915	Carbonic anhydrase I	89.37%	96.76%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.80%	93.40%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.05%	86.33%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	87.77%	82.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.47%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.43%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.39%	89.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.59%	89.62%
CHEMBL1951	P21397	Monoamine oxidase A	83.52%	91.49%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.43%	99.15%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.38%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.23%	94.00%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	82.94%	80.78%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.51%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.99%	85.14%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	81.73%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.17%	90.71%

Plants that contains it

• Berberis amurensis
• Berberis fortunei
• Berberis japonica
• Berberis thunbergii
• Stephania merrillii
• Thalictrum atriplex
• Thalictrum faberi
• Thalictrum foliolosum
• Thalictrum glandulosissimum
• Thalictrum microgynum
• Thalictrum petaloideum
• Thalictrum simplex

Cross-Links

• PubChem: 45356938
• NPASS: NPC248109