Methyl 3,4-dimethoxy-10-(methoxymethyl)-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2(7),3,5,12,14(18)-hexaene-9-carboxylate

Details

• Internal ID: 41f10cda-95b9-48fc-9e30-af8f8a55fdc4
• Taxonomy: Lignans, neolignans and related compounds > Dibenzocyclooctadiene lignans
• IUPAC Name: methyl 3,4-dimethoxy-10-(methoxymethyl)-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2(7),3,5,12,14(18)-hexaene-9-carboxylate
• SMILES (Canonical): COCC1CC2=CC3=C(C=C2C4=C(CC1C(=O)OC)C=CC(=C4OC)OC)OCO3
• SMILES (Isomeric): COCC1CC2=CC3=C(C=C2C4=C(CC1C(=O)OC)C=CC(=C4OC)OC)OCO3
• InChI: InChI=1S/C23H26O7/c1-25-11-15-7-14-9-19-20(30-12-29-19)10-16(14)21-13(8-17(15)23(24)28-4)5-6-18(26-2)22(21)27-3/h5-6,9-10,15,17H,7-8,11-12H2,1-4H3
• InChI Key: DUYYFSCUGOGABF-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₆O₇
• Molecular Weight: 414.40 g/mol
• Exact Mass: 414.16785316 g/mol
• Topological Polar Surface Area (TPSA): 72.50 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.25
• H-Bond Acceptor: 7
• 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	+	0.9835	98.35%
Caco-2	+	0.8863	88.63%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6372	63.72%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9051	90.51%
OATP1B3 inhibitior	+	0.9468	94.68%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9780	97.80%
P-glycoprotein inhibitior	+	0.7924	79.24%
P-glycoprotein substrate	-	0.6456	64.56%
CYP3A4 substrate	+	0.6271	62.71%
CYP2C9 substrate	-	0.6108	61.08%
CYP2D6 substrate	-	0.7733	77.33%
CYP3A4 inhibition	+	0.9254	92.54%
CYP2C9 inhibition	+	0.8209	82.09%
CYP2C19 inhibition	+	0.8838	88.38%
CYP2D6 inhibition	+	0.5619	56.19%
CYP1A2 inhibition	-	0.5838	58.38%
CYP2C8 inhibition	+	0.4669	46.69%
CYP inhibitory promiscuity	+	0.8787	87.87%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.4010	40.10%
Eye corrosion	-	0.9858	98.58%
Eye irritation	-	0.9011	90.11%
Skin irritation	-	0.8386	83.86%
Skin corrosion	-	0.9642	96.42%
Ames mutagenesis	-	0.5854	58.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8087	80.87%
Micronuclear	+	0.5100	51.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.6594	65.94%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.6270	62.70%
Acute Oral Toxicity (c)	III	0.5653	56.53%
Estrogen receptor binding	+	0.8742	87.42%
Androgen receptor binding	+	0.6809	68.09%
Thyroid receptor binding	+	0.6368	63.68%
Glucocorticoid receptor binding	+	0.9000	90.00%
Aromatase binding	-	0.6575	65.75%
PPAR gamma	+	0.6737	67.37%
Honey bee toxicity	-	0.8684	86.84%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5349	53.49%
Fish aquatic toxicity	+	0.9891	98.91%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL261	P00915	Carbonic anhydrase I	97.77%	96.76%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.59%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	95.40%	96.77%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.51%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.71%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	93.63%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.18%	94.45%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	92.23%	92.62%
CHEMBL2581	P07339	Cathepsin D	90.28%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.22%	86.33%
CHEMBL2535	P11166	Glucose transporter	89.40%	98.75%
CHEMBL4208	P20618	Proteasome component C5	88.50%	90.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	87.75%	94.80%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.57%	89.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.91%	96.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.36%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.64%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.44%	97.09%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	82.06%	80.96%
CHEMBL340	P08684	Cytochrome P450 3A4	81.41%	91.19%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	80.54%	90.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.47%	97.21%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.15%	94.00%

Plants that contains it

• Steganotaenia araliacea

Cross-Links

• PubChem: 163192529
• LOTUS: LTS0146810
• wikiData: Q104989725