(12S,33S)-4,5,20,30,31-pentamethoxy-11,33-dimethyl-2,18-dioxa-11,25-diazaheptacyclo[23.6.2.214,17.119,23.03,8.07,12.028,32]hexatriaconta-1(32),3(8),4,6,14(36),15,17(35),19,21,23(34),28,30-dodecaene

Details

• Internal ID: ecfc0211-3570-41b3-8e7f-479564e18506
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
• IUPAC Name: (12S,33S)-4,5,20,30,31-pentamethoxy-11,33-dimethyl-2,18-dioxa-11,25-diazaheptacyclo[23.6.2.214,17.119,23.03,8.07,12.028,32]hexatriaconta-1(32),3(8),4,6,14(36),15,17(35),19,21,23(34),28,30-dodecaene
• SMILES (Canonical): CC1C2=C3C(=C(C=C2CCN1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)OC)OC
• SMILES (Isomeric): C[C@H]1C2=C3C(=C(C=C2CCN1CC4=CC(=C(C=C4)OC)OC5=CC=C(C[C@H]6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)OC)OC
• InChI: InChI=1S/C39H44N2O7/c1-23-35-26-14-17-41(23)22-25-10-13-31(42-3)32(19-25)47-27-11-8-24(9-12-27)18-30-29-21-34(44-5)37(45-6)36(28(29)15-16-40(30)2)48-39(35)38(46-7)33(20-26)43-4/h8-13,19-21,23,30H,14-18,22H2,1-7H3/t23-,30-/m0/s1
• InChI Key: OSHKGRVWORFNPW-JHOBJCJYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₄₄N₂O₇
• Molecular Weight: 652.80 g/mol
• Exact Mass: 652.31485175 g/mol
• Topological Polar Surface Area (TPSA): 71.10 Ų
• XlogP: 6.50
• Atomic LogP (AlogP): 7.52
• H-Bond Acceptor: 9
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8746	87.46%
Caco-2	+	0.6420	64.20%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Lysosomes	0.4730	47.30%
OATP2B1 inhibitior	-	0.8538	85.38%
OATP1B1 inhibitior	+	0.9169	91.69%
OATP1B3 inhibitior	+	0.9426	94.26%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	1.0000	100.00%
P-glycoprotein inhibitior	+	0.9499	94.99%
P-glycoprotein substrate	+	0.6550	65.50%
CYP3A4 substrate	+	0.6947	69.47%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	+	0.7177	71.77%
CYP3A4 inhibition	-	0.8442	84.42%
CYP2C9 inhibition	-	0.9631	96.31%
CYP2C19 inhibition	-	0.9340	93.40%
CYP2D6 inhibition	-	0.9054	90.54%
CYP1A2 inhibition	-	0.9136	91.36%
CYP2C8 inhibition	+	0.6557	65.57%
CYP inhibitory promiscuity	-	0.9489	94.89%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6145	61.45%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.9374	93.74%
Skin irritation	-	0.7935	79.35%
Skin corrosion	-	0.9523	95.23%
Ames mutagenesis	+	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9562	95.62%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	-	0.7625	76.25%
skin sensitisation	-	0.8923	89.23%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.7242	72.42%
Acute Oral Toxicity (c)	III	0.6973	69.73%
Estrogen receptor binding	+	0.7417	74.17%
Androgen receptor binding	+	0.7150	71.50%
Thyroid receptor binding	+	0.6874	68.74%
Glucocorticoid receptor binding	+	0.8556	85.56%
Aromatase binding	+	0.5799	57.99%
PPAR gamma	+	0.6576	65.76%
Honey bee toxicity	-	0.6654	66.54%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.7300	73.00%
Fish aquatic toxicity	+	0.8526	85.26%

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	98.99%	96.09%
CHEMBL5747	Q92793	CREB-binding protein	96.26%	95.12%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	95.10%	93.40%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	94.66%	97.31%
CHEMBL3192	Q9BY41	Histone deacetylase 8	94.31%	93.99%
CHEMBL4302	P08183	P-glycoprotein 1	94.23%	92.98%
CHEMBL217	P14416	Dopamine D2 receptor	93.29%	95.62%
CHEMBL2056	P21728	Dopamine D1 receptor	91.86%	91.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.79%	86.33%
CHEMBL2535	P11166	Glucose transporter	90.29%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.49%	95.56%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	88.72%	82.38%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	87.32%	90.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.07%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.78%	95.89%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	86.75%	95.78%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	86.43%	100.00%
CHEMBL2581	P07339	Cathepsin D	86.28%	98.95%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	85.96%	91.03%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.91%	89.50%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.53%	89.62%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	84.39%	92.38%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	84.00%	95.53%
CHEMBL4208	P20618	Proteasome component C5	83.77%	90.00%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	83.11%	96.86%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.50%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.79%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.65%	97.25%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.19%	90.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.90%	95.89%
CHEMBL2094108	P49354	Protein farnesyltransferase	80.74%	97.92%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.06%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5321911
• NPASS: NPC23474