6-[[2,4-dimethoxy-3-[(1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl)oxy]phenyl]methyl]-4-methoxy-7-methyl-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinoline

Details

• Internal ID: 8ba6cfa5-d8b5-4cdd-a731-fff67882671b
• Taxonomy: Alkaloids and derivatives > Aporphines
• IUPAC Name: 6-[[2,4-dimethoxy-3-[(1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl)oxy]phenyl]methyl]-4-methoxy-7-methyl-8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isoquinoline
• SMILES (Canonical): CN1CCC2=C3C1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC5=C(C=CC(=C5OC)CC6C7=CC(=C8C(=C7CCN6C)OCO8)OC)OC
• SMILES (Isomeric): CN1CCC2=C3C1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC5=C(C=CC(=C5OC)CC6C7=CC(=C8C(=C7CCN6C)OCO8)OC)OC
• InChI: InChI=1S/C42H48N2O10/c1-43-14-12-24-27(20-33(47-5)39-38(24)52-21-53-39)28(43)16-22-10-11-30(45-3)40(36(22)48-6)54-32-18-23-17-29-34-25(13-15-44(29)2)37(49-7)42(51-9)41(50-8)35(34)26(23)19-31(32)46-4/h10-11,18-20,28-29H,12-17,21H2,1-9H3
• InChI Key: QICIKXDDUAHDFX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₄₈N₂O₁₀
• Molecular Weight: 740.80 g/mol
• Exact Mass: 740.33089573 g/mol
• Topological Polar Surface Area (TPSA): 98.80 Ų
• XlogP: 6.50
• Atomic LogP (AlogP): 6.79
• H-Bond Acceptor: 12
• H-Bond Donor: 0
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8883	88.83%
Caco-2	-	0.7153	71.53%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.3883	38.83%
OATP2B1 inhibitior	-	0.7058	70.58%
OATP1B1 inhibitior	+	0.8651	86.51%
OATP1B3 inhibitior	+	0.9376	93.76%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.9964	99.64%
P-glycoprotein inhibitior	+	0.8996	89.96%
P-glycoprotein substrate	+	0.5580	55.80%
CYP3A4 substrate	+	0.7212	72.12%
CYP2C9 substrate	-	0.6106	61.06%
CYP2D6 substrate	+	0.6657	66.57%
CYP3A4 inhibition	-	0.5476	54.76%
CYP2C9 inhibition	-	0.8738	87.38%
CYP2C19 inhibition	-	0.6952	69.52%
CYP2D6 inhibition	-	0.5714	57.14%
CYP1A2 inhibition	-	0.8323	83.23%
CYP2C8 inhibition	+	0.7358	73.58%
CYP inhibitory promiscuity	-	0.5288	52.88%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5965	59.65%
Eye corrosion	-	0.9905	99.05%
Eye irritation	-	0.9203	92.03%
Skin irritation	-	0.8182	81.82%
Skin corrosion	-	0.9517	95.17%
Ames mutagenesis	+	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9387	93.87%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	-	0.5574	55.74%
skin sensitisation	-	0.8828	88.28%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.6523	65.23%
Acute Oral Toxicity (c)	III	0.7651	76.51%
Estrogen receptor binding	+	0.7949	79.49%
Androgen receptor binding	+	0.7054	70.54%
Thyroid receptor binding	+	0.6085	60.85%
Glucocorticoid receptor binding	+	0.8260	82.60%
Aromatase binding	+	0.6942	69.42%
PPAR gamma	+	0.7353	73.53%
Honey bee toxicity	-	0.7395	73.95%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9357	93.57%

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	98.95%	96.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	96.12%	95.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.67%	85.14%
CHEMBL5747	Q92793	CREB-binding protein	95.63%	95.12%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	95.63%	89.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.86%	86.33%
CHEMBL2581	P07339	Cathepsin D	93.44%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.81%	96.77%
CHEMBL2056	P21728	Dopamine D1 receptor	91.48%	91.00%
CHEMBL4208	P20618	Proteasome component C5	91.27%	90.00%
CHEMBL217	P14416	Dopamine D2 receptor	90.94%	95.62%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	90.57%	92.62%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	89.06%	91.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.91%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.36%	95.89%
CHEMBL2413	P32246	C-C chemokine receptor type 1	87.30%	89.50%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	86.85%	92.38%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	86.37%	95.78%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	85.39%	82.67%
CHEMBL2535	P11166	Glucose transporter	85.38%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.26%	95.56%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	84.88%	85.83%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	84.84%	90.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.37%	89.00%
CHEMBL3438	Q05513	Protein kinase C zeta	83.04%	88.48%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.75%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.25%	94.45%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	82.12%	83.14%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	82.07%	95.53%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	81.89%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.22%	97.09%

Plants that contains it

• Thalictrum przewalskii

Cross-Links

• PubChem: 162988292
• LOTUS: LTS0087760
• wikiData: Q105221299