(12S,26S)-4,5,17,31-tetramethoxy-11,27-dimethyl-2,19,33,35-tetraoxa-11,27-diazaoctacyclo[24.10.1.114,18.120,24.03,8.07,12.030,37.032,36]nonatriaconta-1(36),3(8),4,6,14(39),15,17,20,22,24(38),30(37),31-dodecaene

Details

• Internal ID: d95fb8f9-2db1-44c1-b420-eb182e9e3b46
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
• IUPAC Name: (12S,26S)-4,5,17,31-tetramethoxy-11,27-dimethyl-2,19,33,35-tetraoxa-11,27-diazaoctacyclo[24.10.1.114,18.120,24.03,8.07,12.030,37.032,36]nonatriaconta-1(36),3(8),4,6,14(39),15,17,20,22,24(38),30(37),31-dodecaene
• SMILES (Canonical): CN1CCC2=C3C(=C(C=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=CC(=C5)CC6C7=C(CCN6C)C(=C8C(=C7O3)OCO8)OC)OC)OC
• SMILES (Isomeric): CN1CCC2=C3C(=C(C=C2[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=CC(=C5)C[C@H]6C7=C(CCN6C)C(=C8C(=C7O3)OCO8)OC)OC)OC
• InChI: InChI=1S/C39H42N2O8/c1-40-14-12-25-27-20-32(43-4)36(45-6)35(25)49-37-33-26(34(44-5)38-39(37)47-21-46-38)13-15-41(2)29(33)18-22-8-7-9-24(16-22)48-31-19-23(17-28(27)40)10-11-30(31)42-3/h7-11,16,19-20,28-29H,12-15,17-18,21H2,1-6H3/t28-,29-/m0/s1
• InChI Key: VVTMSPVWECSHQM-VMPREFPWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₄₂N₂O₈
• Molecular Weight: 666.80 g/mol
• Exact Mass: 666.29411630 g/mol
• Topological Polar Surface Area (TPSA): 80.30 Ų
• XlogP: 6.50
• Atomic LogP (AlogP): 6.89
• H-Bond Acceptor: 10
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8864	88.64%
Caco-2	+	0.6707	67.07%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Lysosomes	0.4877	48.77%
OATP2B1 inhibitior	-	0.8542	85.42%
OATP1B1 inhibitior	+	0.9201	92.01%
OATP1B3 inhibitior	+	0.9379	93.79%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	1.0000	100.00%
P-glycoprotein inhibitior	+	0.9514	95.14%
P-glycoprotein substrate	+	0.6175	61.75%
CYP3A4 substrate	+	0.6816	68.16%
CYP2C9 substrate	-	0.6090	60.90%
CYP2D6 substrate	+	0.6093	60.93%
CYP3A4 inhibition	-	0.5990	59.90%
CYP2C9 inhibition	-	0.8795	87.95%
CYP2C19 inhibition	-	0.5865	58.65%
CYP2D6 inhibition	+	0.5293	52.93%
CYP1A2 inhibition	-	0.7484	74.84%
CYP2C8 inhibition	+	0.6882	68.82%
CYP inhibitory promiscuity	-	0.6453	64.53%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5760	57.60%
Eye corrosion	-	0.9890	98.90%
Eye irritation	-	0.9429	94.29%
Skin irritation	-	0.8069	80.69%
Skin corrosion	-	0.9514	95.14%
Ames mutagenesis	+	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9588	95.88%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	-	0.7750	77.50%
skin sensitisation	-	0.8793	87.93%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.8354	83.54%
Acute Oral Toxicity (c)	III	0.7402	74.02%
Estrogen receptor binding	+	0.7225	72.25%
Androgen receptor binding	+	0.7112	71.12%
Thyroid receptor binding	+	0.6675	66.75%
Glucocorticoid receptor binding	+	0.8439	84.39%
Aromatase binding	+	0.5513	55.13%
PPAR gamma	+	0.6145	61.45%
Honey bee toxicity	-	0.7287	72.87%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.7600	76.00%
Fish aquatic toxicity	+	0.9326	93.26%

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	98.97%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.58%	86.33%
CHEMBL3192	Q9BY41	Histone deacetylase 8	94.72%	93.99%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.43%	95.56%
CHEMBL2056	P21728	Dopamine D1 receptor	93.47%	91.00%
CHEMBL4302	P08183	P-glycoprotein 1	93.13%	92.98%
CHEMBL2535	P11166	Glucose transporter	92.53%	98.75%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.17%	96.77%
CHEMBL2581	P07339	Cathepsin D	91.77%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.06%	97.25%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.61%	93.40%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	87.91%	95.53%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	87.82%	89.62%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	87.25%	82.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.23%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.09%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.55%	89.00%
CHEMBL5747	Q92793	CREB-binding protein	85.05%	95.12%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.50%	92.62%
CHEMBL5203	P33316	dUTP pyrophosphatase	84.47%	99.18%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	84.24%	100.00%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	83.24%	96.39%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.49%	94.45%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	82.26%	90.95%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	82.25%	82.67%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.05%	100.00%
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	80.95%	96.42%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	80.17%	92.38%

Plants that contains it

• Thalictrum faberi
• Thalictrum foetidum
• Thalictrum foliolosum

Cross-Links

• PubChem: 5321901
• NPASS: NPC220268
• LOTUS: LTS0191572
• wikiData: Q105297879