(11S,26S)-4,5,19,20-tetramethoxy-10,25-dimethyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.213,16.13,7.118,22.011,36.026,33]hexatriaconta-1(31),3,5,7(36),13,15,18(33),19,21,28(32),29,34-dodecaen-6-ol

Details

• Internal ID: 1cf2c557-e336-408c-ab3f-ab6e8b47701f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
• IUPAC Name: (11S,26S)-4,5,19,20-tetramethoxy-10,25-dimethyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.213,16.13,7.118,22.011,36.026,33]hexatriaconta-1(31),3,5,7(36),13,15,18(33),19,21,28(32),29,34-dodecaen-6-ol
• InChI: InChI=1S/C38H42N2O7/c1-39-17-15-24-21-30(42-3)34(43-4)35-31(24)28(39)19-22-7-13-26(14-8-22)47-36-32-27(33(41)37(44-5)38(36)45-6)16-18-40(2)29(32)20-23-9-11-25(46-35)12-10-23/h7-14,21,28-29,41H,15-20H2,1-6H3/t28-,29-/m0/s1
• InChI Key: BZQCLPBOEZZQQI-VMPREFPWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₄₂N₂O₇
• Molecular Weight: 638.70 g/mol
• Exact Mass: 638.29920168 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 6.30
• Atomic LogP (AlogP): 6.87
• 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	+	0.8149	81.49%
Caco-2	-	0.5931	59.31%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.4519	45.19%
OATP2B1 inhibitior	-	0.8563	85.63%
OATP1B1 inhibitior	+	0.9231	92.31%
OATP1B3 inhibitior	+	0.9343	93.43%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.9886	98.86%
P-glycoprotein inhibitior	+	0.8943	89.43%
P-glycoprotein substrate	+	0.5286	52.86%
CYP3A4 substrate	+	0.6678	66.78%
CYP2C9 substrate	+	0.7890	78.90%
CYP2D6 substrate	+	0.7253	72.53%
CYP3A4 inhibition	-	0.8446	84.46%
CYP2C9 inhibition	-	0.9107	91.07%
CYP2C19 inhibition	-	0.9172	91.72%
CYP2D6 inhibition	-	0.8956	89.56%
CYP1A2 inhibition	-	0.8784	87.84%
CYP2C8 inhibition	+	0.5157	51.57%
CYP inhibitory promiscuity	-	0.9779	97.79%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6539	65.39%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.9361	93.61%
Skin irritation	-	0.7661	76.61%
Skin corrosion	-	0.9489	94.89%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9356	93.56%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	-	0.8466	84.66%
skin sensitisation	-	0.8921	89.21%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.9464	94.64%
Acute Oral Toxicity (c)	III	0.6628	66.28%
Estrogen receptor binding	+	0.6358	63.58%
Androgen receptor binding	+	0.7607	76.07%
Thyroid receptor binding	+	0.5938	59.38%
Glucocorticoid receptor binding	+	0.8005	80.05%
Aromatase binding	+	0.6950	69.50%
PPAR gamma	+	0.5474	54.74%
Honey bee toxicity	-	0.7994	79.94%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.7500	75.00%
Fish aquatic toxicity	+	0.8375	83.75%

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	98.77%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.82%	91.11%
CHEMBL2056	P21728	Dopamine D1 receptor	94.21%	91.00%
CHEMBL217	P14416	Dopamine D2 receptor	91.79%	95.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.54%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.37%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	88.99%	91.49%
CHEMBL2581	P07339	Cathepsin D	88.78%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.39%	94.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.06%	93.40%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.95%	95.89%
CHEMBL4208	P20618	Proteasome component C5	86.79%	90.00%
CHEMBL2535	P11166	Glucose transporter	85.88%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.63%	89.00%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	85.23%	82.38%
CHEMBL5747	Q92793	CREB-binding protein	83.56%	95.12%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.34%	99.17%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	82.23%	100.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.81%	93.65%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.53%	91.03%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	80.58%	95.78%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.48%	89.62%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.44%	90.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.33%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.23%	94.45%

Plants that contains it

• Anisocycla jollyana

Cross-Links

• PubChem: 10794173
• LOTUS: LTS0181350
• wikiData: Q104950618