(1S)-1-[[3-[[(6aR)-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl]oxy]-2,4-dimethoxyphenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-5-ol

Details

• Internal ID: 2c482faa-dee5-4374-a5f0-f127370ecb85
• Taxonomy: Alkaloids and derivatives > Aporphines
• IUPAC Name: (1S)-1-[[3-[[(6aR)-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl]oxy]-2,4-dimethoxyphenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-5-ol
• InChI: InChI=1S/C42H50N2O10/c1-43-15-13-24-27(21-33(48-5)39(51-8)36(24)45)28(43)17-22-11-12-30(46-3)40(37(22)49-6)54-32-19-23-18-29-34-25(14-16-44(29)2)38(50-7)42(53-10)41(52-9)35(34)26(23)20-31(32)47-4/h11-12,19-21,28-29,45H,13-18H2,1-10H3/t28-,29+/m0/s1
• InChI Key: VFUPIJUPVLTJMM-URLMMPGGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₅₀N₂O₁₀
• Molecular Weight: 742.90 g/mol
• Exact Mass: 742.34654580 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 6.30
• Atomic LogP (AlogP): 6.78
• H-Bond Acceptor: 12
• H-Bond Donor: 1
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8128	81.28%
Caco-2	-	0.7556	75.56%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6060	60.60%
OATP2B1 inhibitior	-	0.5667	56.67%
OATP1B1 inhibitior	+	0.8315	83.15%
OATP1B3 inhibitior	+	0.9153	91.53%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	+	0.9959	99.59%
P-glycoprotein inhibitior	+	0.8733	87.33%
P-glycoprotein substrate	+	0.5260	52.60%
CYP3A4 substrate	+	0.7278	72.78%
CYP2C9 substrate	+	0.7865	78.65%
CYP2D6 substrate	+	0.7818	78.18%
CYP3A4 inhibition	-	0.9129	91.29%
CYP2C9 inhibition	-	0.9539	95.39%
CYP2C19 inhibition	-	0.9544	95.44%
CYP2D6 inhibition	-	0.8495	84.95%
CYP1A2 inhibition	-	0.8860	88.60%
CYP2C8 inhibition	+	0.7983	79.83%
CYP inhibitory promiscuity	-	0.9668	96.68%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6804	68.04%
Eye corrosion	-	0.9915	99.15%
Eye irritation	-	0.9204	92.04%
Skin irritation	-	0.7778	77.78%
Skin corrosion	-	0.9446	94.46%
Ames mutagenesis	+	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9032	90.32%
Micronuclear	-	0.5300	53.00%
Hepatotoxicity	-	0.6074	60.74%
skin sensitisation	-	0.9028	90.28%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.8911	89.11%
Acute Oral Toxicity (c)	III	0.7264	72.64%
Estrogen receptor binding	+	0.8200	82.00%
Androgen receptor binding	+	0.7192	71.92%
Thyroid receptor binding	+	0.6243	62.43%
Glucocorticoid receptor binding	+	0.8152	81.52%
Aromatase binding	+	0.7254	72.54%
PPAR gamma	+	0.7412	74.12%
Honey bee toxicity	-	0.8031	80.31%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.8555	85.55%

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	99.25%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.57%	85.14%
CHEMBL217	P14416	Dopamine D2 receptor	97.41%	95.62%
CHEMBL2581	P07339	Cathepsin D	96.63%	98.95%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	95.76%	91.79%
CHEMBL2056	P21728	Dopamine D1 receptor	95.26%	91.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	94.35%	89.62%
CHEMBL5747	Q92793	CREB-binding protein	93.46%	95.12%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.38%	86.33%
CHEMBL4208	P20618	Proteasome component C5	93.27%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.56%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.82%	91.11%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.46%	95.89%
CHEMBL1951	P21397	Monoamine oxidase A	89.17%	91.49%
CHEMBL3438	Q05513	Protein kinase C zeta	88.70%	88.48%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.62%	95.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.04%	99.17%
CHEMBL2535	P11166	Glucose transporter	87.14%	98.75%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.09%	92.62%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	85.47%	91.03%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.63%	89.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.25%	94.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.68%	93.99%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.56%	95.56%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	82.87%	92.38%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.34%	89.00%

Plants that contains it

• Thalictrum przewalskii

Cross-Links

• PubChem: 163011271
• LOTUS: LTS0154525
• wikiData: Q105285601