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(6aR)-9-[2-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4,5-dimethoxyphenoxy]-1,2,10-trimethoxy-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 b7e2ede9-f538-4ce8-b31e-bc35cc0c3afd
Taxonomy Alkaloids and derivatives > Aporphines
IUPAC Name (6aR)-9-[2-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4,5-dimethoxyphenoxy]-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
SMILES (Canonical) CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC5=CC(=C(C=C5CC6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC)OC)OC
SMILES (Isomeric) CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC(=C(C=C43)OC)OC5=CC(=C(C=C5C[C@H]6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC)OC)OC
InChI InChI=1S/C41H48N2O8/c1-42-12-10-23-16-32(44-3)34(46-5)20-27(23)29(42)15-26-19-33(45-4)36(48-7)22-31(26)51-37-18-25-14-30-39-24(11-13-43(30)2)17-38(49-8)41(50-9)40(39)28(25)21-35(37)47-6/h16-22,29-30H,10-15H2,1-9H3/t29-,30+/m0/s1
InChI Key ZCTJIMXXSXQXRI-XZWHSSHBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H48N2O8
Molecular Weight 696.80 g/mol
Exact Mass 696.34106649 g/mol
Topological Polar Surface Area (TPSA) 80.30 Ų
XlogP 6.70
Atomic LogP (AlogP) 7.06
H-Bond Acceptor 10
H-Bond Donor 0
Rotatable Bonds 11

Synonyms

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CCG-35475

2D Structure

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2D Structure of (6aR)-9-[2-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4,5-dimethoxyphenoxy]-1,2,10-trimethoxy-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 + 0.9391 93.91%
Caco-2 - 0.6615 66.15%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.5812 58.12%
OATP2B1 inhibitior - 0.7041 70.41%
OATP1B1 inhibitior + 0.8824 88.24%
OATP1B3 inhibitior + 0.9427 94.27%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior + 0.5250 52.50%
BSEP inhibitior + 0.9928 99.28%
P-glycoprotein inhibitior + 0.9511 95.11%
P-glycoprotein substrate - 0.9229 92.29%
CYP3A4 substrate + 0.6917 69.17%
CYP2C9 substrate + 0.7825 78.25%
CYP2D6 substrate + 0.8198 81.98%
CYP3A4 inhibition - 0.8912 89.12%
CYP2C9 inhibition - 0.9707 97.07%
CYP2C19 inhibition - 0.9692 96.92%
CYP2D6 inhibition - 0.8329 83.29%
CYP1A2 inhibition - 0.9159 91.59%
CYP2C8 inhibition + 0.5852 58.52%
CYP inhibitory promiscuity - 0.9166 91.66%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6460 64.60%
Eye corrosion - 0.9925 99.25%
Eye irritation - 0.9227 92.27%
Skin irritation - 0.7906 79.06%
Skin corrosion - 0.9523 95.23%
Ames mutagenesis + 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9226 92.26%
Micronuclear + 0.5100 51.00%
Hepatotoxicity - 0.6549 65.49%
skin sensitisation - 0.9046 90.46%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.6810 68.10%
Acute Oral Toxicity (c) III 0.8007 80.07%
Estrogen receptor binding + 0.7529 75.29%
Androgen receptor binding + 0.7330 73.30%
Thyroid receptor binding + 0.6151 61.51%
Glucocorticoid receptor binding + 0.8289 82.89%
Aromatase binding + 0.6779 67.79%
PPAR gamma + 0.6630 66.30%
Honey bee toxicity - 0.7884 78.84%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.8400 84.00%

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 99.31% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.33% 85.14%
CHEMBL217 P14416 Dopamine D2 receptor 96.01% 95.62%
CHEMBL2056 P21728 Dopamine D1 receptor 93.47% 91.00%
CHEMBL2581 P07339 Cathepsin D 93.24% 98.95%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 93.19% 91.79%
CHEMBL5747 Q92793 CREB-binding protein 92.54% 95.12%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 92.28% 89.62%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 91.33% 95.17%
CHEMBL261 P00915 Carbonic anhydrase I 89.90% 96.76%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.48% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.90% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.82% 95.89%
CHEMBL2535 P11166 Glucose transporter 87.45% 98.75%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 86.96% 91.03%
CHEMBL3438 Q05513 Protein kinase C zeta 86.68% 88.48%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.57% 99.17%
CHEMBL4208 P20618 Proteasome component C5 85.45% 90.00%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 85.44% 92.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.94% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.75% 95.89%
CHEMBL3192 Q9BY41 Histone deacetylase 8 84.28% 93.99%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 83.13% 95.34%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 82.75% 96.86%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.42% 94.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.34% 89.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.19% 92.94%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.86% 82.38%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 80.79% 90.95%

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 flavum

Cross-Links

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PubChem 6713001
NPASS NPC72329