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

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 115d38ae-0074-47fc-a5fc-9294f7b9cd93
Taxonomy Alkaloids and derivatives > Aporphines
IUPAC Name (1S)-1-[[2-[[(6aS)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl]oxy]-4,5-dimethoxyphenyl]methyl]-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H46N2O8/c1-41-11-9-22-15-30(43)32(44-3)19-26(22)28(41)14-25-18-33(45-4)35(47-6)21-31(25)50-36-17-24-13-29-38-23(10-12-42(29)2)16-37(48-7)40(49-8)39(38)27(24)20-34(36)46-5/h15-21,28-29,43H,9-14H2,1-8H3/t28-,29-/m0/s1
InChI Key GFMQFVSTNFHREM-VMPREFPWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C40H46N2O8
Molecular Weight 682.80 g/mol
Exact Mass 682.32541643 g/mol
Topological Polar Surface Area (TPSA) 91.30 Ų
XlogP 6.30
Atomic LogP (AlogP) 6.76
H-Bond Acceptor 10
H-Bond Donor 1
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S)-1-[[2-[[(6aS)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl]oxy]-4,5-dimethoxyphenyl]methyl]-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7945 79.45%
Caco-2 - 0.6806 68.06%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6437 64.37%
OATP2B1 inhibitior - 0.7052 70.52%
OATP1B1 inhibitior + 0.8660 86.60%
OATP1B3 inhibitior + 0.9363 93.63%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.9918 99.18%
P-glycoprotein inhibitior + 0.9210 92.10%
P-glycoprotein substrate - 0.8919 89.19%
CYP3A4 substrate + 0.7007 70.07%
CYP2C9 substrate + 0.7865 78.65%
CYP2D6 substrate + 0.7818 78.18%
CYP3A4 inhibition - 0.9439 94.39%
CYP2C9 inhibition - 0.9640 96.40%
CYP2C19 inhibition - 0.9673 96.73%
CYP2D6 inhibition - 0.8732 87.32%
CYP1A2 inhibition - 0.8576 85.76%
CYP2C8 inhibition + 0.6872 68.72%
CYP inhibitory promiscuity - 0.9491 94.91%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6746 67.46%
Eye corrosion - 0.9919 99.19%
Eye irritation - 0.9275 92.75%
Skin irritation - 0.7775 77.75%
Skin corrosion - 0.9478 94.78%
Ames mutagenesis + 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8618 86.18%
Micronuclear + 0.5400 54.00%
Hepatotoxicity - 0.6799 67.99%
skin sensitisation - 0.9023 90.23%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.7646 76.46%
Acute Oral Toxicity (c) III 0.7824 78.24%
Estrogen receptor binding + 0.7736 77.36%
Androgen receptor binding + 0.7021 70.21%
Thyroid receptor binding + 0.6182 61.82%
Glucocorticoid receptor binding + 0.8294 82.94%
Aromatase binding + 0.7049 70.49%
PPAR gamma + 0.7120 71.20%
Honey bee toxicity - 0.7985 79.85%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.8191 81.91%

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 99.49% 96.09%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 98.60% 91.79%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.12% 85.14%
CHEMBL217 P14416 Dopamine D2 receptor 97.98% 95.62%
CHEMBL2056 P21728 Dopamine D1 receptor 94.73% 91.00%
CHEMBL2581 P07339 Cathepsin D 94.52% 98.95%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 92.77% 89.62%
CHEMBL3438 Q05513 Protein kinase C zeta 91.96% 88.48%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.92% 91.11%
CHEMBL261 P00915 Carbonic anhydrase I 91.88% 96.76%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 90.21% 91.03%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.63% 99.17%
CHEMBL2535 P11166 Glucose transporter 89.43% 98.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.01% 92.62%
CHEMBL4208 P20618 Proteasome component C5 88.85% 90.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.68% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.35% 86.33%
CHEMBL5747 Q92793 CREB-binding protein 88.11% 95.12%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.59% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.50% 95.89%
CHEMBL3192 Q9BY41 Histone deacetylase 8 86.04% 93.99%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.52% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.42% 95.89%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 83.34% 95.17%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.02% 93.03%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 82.03% 95.34%
CHEMBL1913 P09619 Platelet-derived growth factor receptor beta 81.64% 95.70%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.21% 89.50%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 80.17% 92.38%

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 revolutum

Cross-Links

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PubChem 102278103
LOTUS LTS0179683
wikiData Q105007642