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(6aR)-11-[4-[[(1S)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-2-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,10-diol

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 30fa2d3e-e31f-4650-842b-2bb359ea6bd9
Taxonomy Alkaloids and derivatives > Aporphines
IUPAC Name (6aR)-11-[4-[[(1S)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-2-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,10-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H38N2O6/c1-37-13-11-21-17-30(42-3)29(40)19-25(21)26(37)15-20-5-8-24(9-6-20)44-36-28(39)10-7-22-16-27-32-23(12-14-38(27)2)18-31(43-4)35(41)34(32)33(22)36/h5-10,17-19,26-27,39-41H,11-16H2,1-4H3/t26-,27+/m0/s1
InChI Key QNNOXKLKMSKIAX-RRPNLBNLSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H38N2O6
Molecular Weight 594.70 g/mol
Exact Mass 594.27298694 g/mol
Topological Polar Surface Area (TPSA) 94.90 Ų
XlogP 5.80
Atomic LogP (AlogP) 6.14
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (6aR)-11-[4-[[(1S)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-2-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,10-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8101 81.01%
Caco-2 - 0.7395 73.95%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.6465 64.65%
OATP2B1 inhibitior - 0.7091 70.91%
OATP1B1 inhibitior + 0.8821 88.21%
OATP1B3 inhibitior + 0.9393 93.93%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.9881 98.81%
P-glycoprotein inhibitior + 0.8967 89.67%
P-glycoprotein substrate - 0.5115 51.15%
CYP3A4 substrate + 0.7188 71.88%
CYP2C9 substrate + 0.7865 78.65%
CYP2D6 substrate + 0.7818 78.18%
CYP3A4 inhibition - 0.9091 90.91%
CYP2C9 inhibition - 0.9592 95.92%
CYP2C19 inhibition - 0.9288 92.88%
CYP2D6 inhibition - 0.6302 63.02%
CYP1A2 inhibition - 0.8223 82.23%
CYP2C8 inhibition + 0.7535 75.35%
CYP inhibitory promiscuity - 0.9232 92.32%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6795 67.95%
Eye corrosion - 0.9926 99.26%
Eye irritation - 0.9211 92.11%
Skin irritation - 0.7795 77.95%
Skin corrosion - 0.9497 94.97%
Ames mutagenesis + 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7927 79.27%
Micronuclear + 0.5400 54.00%
Hepatotoxicity - 0.8324 83.24%
skin sensitisation - 0.9025 90.25%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.8982 89.82%
Acute Oral Toxicity (c) III 0.7554 75.54%
Estrogen receptor binding + 0.8175 81.75%
Androgen receptor binding + 0.7680 76.80%
Thyroid receptor binding + 0.5915 59.15%
Glucocorticoid receptor binding + 0.7589 75.89%
Aromatase binding + 0.6133 61.33%
PPAR gamma + 0.7353 73.53%
Honey bee toxicity - 0.7915 79.15%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.7100 71.00%
Fish aquatic toxicity + 0.8222 82.22%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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 99.51% 96.09%
CHEMBL217 P14416 Dopamine D2 receptor 98.51% 95.62%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.05% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.54% 85.14%
CHEMBL2581 P07339 Cathepsin D 95.83% 98.95%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 95.50% 95.34%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 95.49% 95.89%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 95.49% 91.79%
CHEMBL2056 P21728 Dopamine D1 receptor 94.86% 91.00%
CHEMBL4208 P20618 Proteasome component C5 94.76% 90.00%
CHEMBL1951 P21397 Monoamine oxidase A 94.49% 91.49%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.21% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.29% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.98% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.75% 94.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 92.17% 91.03%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.10% 99.15%
CHEMBL261 P00915 Carbonic anhydrase I 91.87% 96.76%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 91.73% 92.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.63% 99.17%
CHEMBL3438 Q05513 Protein kinase C zeta 91.24% 88.48%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.80% 86.33%
CHEMBL2535 P11166 Glucose transporter 88.35% 98.75%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 87.37% 95.17%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.99% 93.99%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 84.89% 95.78%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.11% 97.09%
CHEMBL3820 P35557 Hexokinase type IV 82.27% 91.96%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 82.00% 96.09%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 81.32% 96.25%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 81.10% 90.95%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.92% 82.38%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 80.82% 92.68%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 80.27% 95.53%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 21763779
LOTUS LTS0016076
wikiData Q105224562