(11R,27R)-4,5,20,21-tetramethoxy-10,26-dimethyl-2,18-dioxa-10,26-diazaheptacyclo[27.2.2.13,7.113,17.119,23.011,36.027,34]hexatriaconta-1(32),3(36),4,6,13(35),14,16,19(34),20,22,29(33),30-dodecaene

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	52fed546-ffb4-4353-8e51-a882658eed1b
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
IUPAC Name	(11R,27R)-4,5,20,21-tetramethoxy-10,26-dimethyl-2,18-dioxa-10,26-diazaheptacyclo[27.2.2.13,7.113,17.119,23.011,36.027,34]hexatriaconta-1(32),3(36),4,6,13(35),14,16,19(34),20,22,29(33),30-dodecaene
SMILES (Canonical)	CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=CC=C7)O3)N(CCC6=CC(=C5OC)OC)C)OC)OC
SMILES (Isomeric)	CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC(=CC=C7)O3)N(CCC6=CC(=C5OC)OC)C)OC)OC
InChI	InChI=1S/C38H42N2O6/c1-39-16-14-25-21-32(42-4)36(44-6)38-33(25)29(39)19-23-10-12-27(13-11-23)45-37-34-26(22-31(41-3)35(37)43-5)15-17-40(2)30(34)20-24-8-7-9-28(18-24)46-38/h7-13,18,21-22,29-30H,14-17,19-20H2,1-6H3/t29-,30-/m1/s1
InChI Key	YQGUGZPPHKJXNZ-LOYHVIPDSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₈H₄₂N₂O₆
Molecular Weight	622.70 g/mol
Exact Mass	622.30428706 g/mol
Topological Polar Surface Area (TPSA)	61.90 Å²
XlogP	6.70
Atomic LogP (AlogP)	7.16
H-Bond Acceptor	8
H-Bond Donor	0
Rotatable Bonds	4

Synonyms

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AC-20212

AC-34429

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9115	91.15%
Caco-2	+	0.5783	57.83%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Lysosomes	0.4588	45.88%
OATP2B1 inhibitior	-	0.8545	85.45%
OATP1B1 inhibitior	+	0.9494	94.94%
OATP1B3 inhibitior	+	0.9495	94.95%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.9937	99.37%
P-glycoprotein inhibitior	+	0.9487	94.87%
P-glycoprotein substrate	+	0.5138	51.38%
CYP3A4 substrate	+	0.6499	64.99%
CYP2C9 substrate	+	0.7865	78.65%
CYP2D6 substrate	+	0.7650	76.50%
CYP3A4 inhibition	-	0.8309	83.09%
CYP2C9 inhibition	-	0.9523	95.23%
CYP2C19 inhibition	-	0.9321	93.21%
CYP2D6 inhibition	-	0.9230	92.30%
CYP1A2 inhibition	-	0.9106	91.06%
CYP2C8 inhibition	-	0.6185	61.85%
CYP inhibitory promiscuity	-	0.9503	95.03%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6133	61.33%
Eye corrosion	-	0.9894	98.94%
Eye irritation	-	0.9481	94.81%
Skin irritation	-	0.7867	78.67%
Skin corrosion	-	0.9549	95.49%
Ames mutagenesis	+	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9704	97.04%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	-	0.8841	88.41%
skin sensitisation	-	0.8932	89.32%
Respiratory toxicity	+	0.9000	90.00%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.8845	88.45%
Acute Oral Toxicity (c)	III	0.7532	75.32%
Estrogen receptor binding	+	0.6434	64.34%
Androgen receptor binding	+	0.7723	77.23%
Thyroid receptor binding	+	0.6311	63.11%
Glucocorticoid receptor binding	+	0.8198	81.98%
Aromatase binding	+	0.6014	60.14%
PPAR gamma	+	0.5583	55.83%
Honey bee toxicity	-	0.7707	77.07%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.7900	79.00%
Fish aquatic toxicity	+	0.8398	83.98%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	98.99%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.51%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.45%	86.33%
CHEMBL2056	P21728	Dopamine D1 receptor	92.37%	91.00%
CHEMBL2581	P07339	Cathepsin D	89.93%	98.95%
CHEMBL217	P14416	Dopamine D2 receptor	89.13%	95.62%
CHEMBL2535	P11166	Glucose transporter	88.57%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.42%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.06%	95.89%
CHEMBL3192	Q9BY41	Histone deacetylase 8	86.73%	93.99%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	85.77%	82.38%
CHEMBL261	P00915	Carbonic anhydrase I	83.27%	96.76%
CHEMBL4302	P08183	P-glycoprotein 1	82.97%	92.98%
CHEMBL5747	Q92793	CREB-binding protein	82.88%	95.12%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	81.87%	100.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.58%	100.00%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	81.33%	94.03%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.98%	97.14%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.61%	89.62%
CHEMBL5203	P33316	dUTP pyrophosphatase	80.20%	99.18%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.16%	97.25%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.14%	93.40%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.