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

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 35286e14-d1ba-4c36-a598-5b71fab480b6
Taxonomy Alkaloids and derivatives > Aporphines
IUPAC Name (6aR)-9-[3-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2,6-dimethoxyphenoxy]-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H50N2O9/c1-43-15-13-23-19-32(46-4)33(47-5)21-27(23)29(43)17-24-11-12-31(45-3)40(38(24)49-7)53-35-20-25-18-30-36-26(14-16-44(30)2)39(50-8)42(52-10)41(51-9)37(36)28(25)22-34(35)48-6/h11-12,19-22,29-30H,13-18H2,1-10H3/t29-,30+/m0/s1
InChI Key CNYFQVMMOGAYJM-XZWHSSHBSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C42H50N2O9
Molecular Weight 726.90 g/mol
Exact Mass 726.35163118 g/mol
Topological Polar Surface Area (TPSA) 89.60 Ų
XlogP 6.60
Atomic LogP (AlogP) 7.07
H-Bond Acceptor 11
H-Bond Donor 0
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (6aR)-9-[3-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2,6-dimethoxyphenoxy]-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9128 91.28%
Caco-2 - 0.7169 71.69%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.5564 55.64%
OATP2B1 inhibitior - 0.7023 70.23%
OATP1B1 inhibitior + 0.8693 86.93%
OATP1B3 inhibitior + 0.9361 93.61%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.9945 99.45%
P-glycoprotein inhibitior + 0.9098 90.98%
P-glycoprotein substrate - 0.5731 57.31%
CYP3A4 substrate + 0.7192 71.92%
CYP2C9 substrate + 0.7825 78.25%
CYP2D6 substrate + 0.8198 81.98%
CYP3A4 inhibition - 0.8890 88.90%
CYP2C9 inhibition - 0.9775 97.75%
CYP2C19 inhibition - 0.9685 96.85%
CYP2D6 inhibition - 0.8439 84.39%
CYP1A2 inhibition - 0.9220 92.20%
CYP2C8 inhibition + 0.7006 70.06%
CYP inhibitory promiscuity - 0.9188 91.88%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6456 64.56%
Eye corrosion - 0.9924 99.24%
Eye irritation - 0.9211 92.11%
Skin irritation - 0.7975 79.75%
Skin corrosion - 0.9493 94.93%
Ames mutagenesis + 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9387 93.87%
Micronuclear - 0.5600 56.00%
Hepatotoxicity - 0.6824 68.24%
skin sensitisation - 0.9041 90.41%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.7330 73.30%
Acute Oral Toxicity (c) III 0.7763 77.63%
Estrogen receptor binding + 0.7932 79.32%
Androgen receptor binding + 0.7412 74.12%
Thyroid receptor binding + 0.6134 61.34%
Glucocorticoid receptor binding + 0.8239 82.39%
Aromatase binding + 0.6983 69.83%
PPAR gamma + 0.7308 73.08%
Honey bee toxicity - 0.7856 78.56%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6500 65.00%
Fish aquatic toxicity + 0.8538 85.38%

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 99.25% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.19% 98.95%
CHEMBL217 P14416 Dopamine D2 receptor 95.68% 95.62%
CHEMBL2056 P21728 Dopamine D1 receptor 95.42% 91.00%
CHEMBL5747 Q92793 CREB-binding protein 95.27% 95.12%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.95% 85.14%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 93.46% 89.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.70% 86.33%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 92.39% 95.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.32% 95.89%
CHEMBL4208 P20618 Proteasome component C5 91.03% 90.00%
CHEMBL2535 P11166 Glucose transporter 90.17% 98.75%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 89.78% 91.79%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.75% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.58% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.53% 92.62%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 85.74% 92.38%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.44% 89.50%
CHEMBL2073 P07947 Tyrosine-protein kinase YES 83.32% 83.14%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 83.14% 96.09%
CHEMBL202 P00374 Dihydrofolate reductase 83.13% 89.92%
CHEMBL3438 Q05513 Protein kinase C zeta 83.07% 88.48%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.41% 91.03%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.34% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.31% 95.56%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.98% 93.40%
CHEMBL3192 Q9BY41 Histone deacetylase 8 81.71% 93.99%
CHEMBL4302 P08183 P-glycoprotein 1 81.19% 92.98%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 80.67% 85.83%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 80.54% 95.78%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 80.40% 95.53%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.23% 94.00%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 80.23% 91.43%

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.
Thalictrum przewalskii

Cross-Links

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PubChem 162904583
LOTUS LTS0141240
wikiData Q104966438