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(6aS)-9-[5-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2,4-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 ded23e03-bb5e-457c-b976-fa703f50cd2b
Taxonomy Alkaloids and derivatives > Aporphines
IUPAC Name (6aS)-9-[5-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2,4-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/c1-43-13-11-23-17-32(46-4)33(47-5)20-27(23)29(43)16-25-19-37(35(49-7)22-31(25)45-3)53-36-18-24-15-30-38-26(12-14-44(30)2)40(50-8)42(52-10)41(51-9)39(38)28(24)21-34(36)48-6/h17-22,29-30H,11-16H2,1-10H3/t29-,30+/m1/s1
InChI Key USTYHDHTYIAYMT-IHLOFXLRSA-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 (6aS)-9-[5-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2,4-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 - 0.7213 72.13%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.5564 55.64%
OATP2B1 inhibitior - 0.7012 70.12%
OATP1B1 inhibitior + 0.8457 84.57%
OATP1B3 inhibitior + 0.9361 93.61%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.9942 99.42%
P-glycoprotein inhibitior + 0.9048 90.48%
P-glycoprotein substrate - 0.7816 78.16%
CYP3A4 substrate + 0.7083 70.83%
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 + 0.6286 62.86%
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 - 0.9202 92.02%
Skin irritation - 0.7975 79.75%
Skin corrosion - 0.9493 94.93%
Ames mutagenesis + 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9349 93.49%
Micronuclear - 0.5600 56.00%
Hepatotoxicity - 0.6549 65.49%
skin sensitisation - 0.9041 90.41%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.7345 73.45%
Acute Oral Toxicity (c) III 0.7763 77.63%
Estrogen receptor binding + 0.7947 79.47%
Androgen receptor binding + 0.6973 69.73%
Thyroid receptor binding + 0.6080 60.80%
Glucocorticoid receptor binding + 0.8315 83.15%
Aromatase binding + 0.7180 71.80%
PPAR gamma + 0.7240 72.40%
Honey bee toxicity - 0.7755 77.55%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6100 61.00%
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 99.37% 96.09%
CHEMBL217 P14416 Dopamine D2 receptor 96.22% 95.62%
CHEMBL2056 P21728 Dopamine D1 receptor 95.31% 91.00%
CHEMBL2581 P07339 Cathepsin D 94.63% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.60% 85.14%
CHEMBL5747 Q92793 CREB-binding protein 93.80% 95.12%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 93.32% 91.79%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 92.05% 95.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.99% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.27% 86.33%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 89.97% 89.62%
CHEMBL4208 P20618 Proteasome component C5 89.19% 90.00%
CHEMBL2535 P11166 Glucose transporter 88.62% 98.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.39% 92.62%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.54% 97.25%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 87.16% 92.38%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.04% 91.03%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.29% 89.50%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 86.05% 95.34%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 85.58% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.19% 99.17%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 84.97% 96.86%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.54% 95.89%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 83.15% 90.95%
CHEMBL3438 Q05513 Protein kinase C zeta 83.14% 88.48%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 82.36% 82.38%
CHEMBL2073 P07947 Tyrosine-protein kinase YES 82.17% 83.14%
CHEMBL1907 P15144 Aminopeptidase N 81.82% 93.31%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.65% 92.94%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 80.17% 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 101937317
LOTUS LTS0152356
wikiData Q105278511