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(6aS)-9-[5-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2,3-dimethoxyphenoxy]-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-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 ae2a36f9-9b29-4384-809f-50abf17ca1e2
Taxonomy Alkaloids and derivatives > Aporphines
IUPAC Name (6aS)-9-[5-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2,3-dimethoxyphenoxy]-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol
SMILES (Canonical) CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC5=CC(=CC(=C5OC)OC)CC6C7=CC(=C(C=C7CCN6C)OC)OC)O)OC
SMILES (Isomeric) CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC5=CC(=CC(=C5OC)OC)C[C@@H]6C7=CC(=C(C=C7CCN6C)OC)OC)O)OC
InChI InChI=1S/C40H46N2O8/c1-41-11-9-23-17-30(44-3)31(45-4)20-26(23)28(41)13-22-14-35(48-7)40(49-8)36(15-22)50-33-19-25-16-29-37-24(10-12-42(29)2)18-34(47-6)39(43)38(37)27(25)21-32(33)46-5/h14-15,17-21,28-29,43H,9-13,16H2,1-8H3/t28-,29+/m1/s1
InChI Key CVWDGGKCTQPHSX-WDYNHAJCSA-N
Popularity 1 reference 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 (6aS)-9-[5-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2,3-dimethoxyphenoxy]-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8904 89.04%
Caco-2 - 0.7362 73.62%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6280 62.80%
OATP2B1 inhibitior - 0.5614 56.14%
OATP1B1 inhibitior + 0.8654 86.54%
OATP1B3 inhibitior + 0.9393 93.93%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.9879 98.79%
P-glycoprotein inhibitior + 0.9025 90.25%
P-glycoprotein substrate - 0.7191 71.91%
CYP3A4 substrate + 0.7180 71.80%
CYP2C9 substrate + 0.7865 78.65%
CYP2D6 substrate + 0.7818 78.18%
CYP3A4 inhibition - 0.9200 92.00%
CYP2C9 inhibition - 0.9701 97.01%
CYP2C19 inhibition - 0.9648 96.48%
CYP2D6 inhibition - 0.8366 83.66%
CYP1A2 inhibition - 0.9026 90.26%
CYP2C8 inhibition + 0.7374 73.74%
CYP inhibitory promiscuity - 0.9534 95.34%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6697 66.97%
Eye corrosion - 0.9924 99.24%
Eye irritation - 0.9269 92.69%
Skin irritation - 0.7864 78.64%
Skin corrosion - 0.9509 95.09%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8817 88.17%
Micronuclear + 0.5400 54.00%
Hepatotoxicity - 0.8522 85.22%
skin sensitisation - 0.9005 90.05%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.9014 90.14%
Acute Oral Toxicity (c) III 0.8054 80.54%
Estrogen receptor binding + 0.8068 80.68%
Androgen receptor binding + 0.7026 70.26%
Thyroid receptor binding + 0.6021 60.21%
Glucocorticoid receptor binding + 0.8235 82.35%
Aromatase binding + 0.6742 67.42%
PPAR gamma + 0.7444 74.44%
Honey bee toxicity - 0.8045 80.45%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.7939 79.39%

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 99.46% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.88% 85.14%
CHEMBL217 P14416 Dopamine D2 receptor 98.36% 95.62%
CHEMBL2581 P07339 Cathepsin D 96.54% 98.95%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 95.11% 91.79%
CHEMBL2056 P21728 Dopamine D1 receptor 93.56% 91.00%
CHEMBL5747 Q92793 CREB-binding protein 93.36% 95.12%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 92.11% 95.34%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.26% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.64% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.51% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.51% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.03% 92.62%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.91% 91.03%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.90% 91.11%
CHEMBL4208 P20618 Proteasome component C5 87.59% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.23% 95.56%
CHEMBL2535 P11166 Glucose transporter 86.94% 98.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.13% 94.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.65% 92.94%
CHEMBL3438 Q05513 Protein kinase C zeta 84.62% 88.48%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 81.77% 92.68%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.45% 89.62%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.60% 89.50%

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 foetidum

Cross-Links

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PubChem 42649044
LOTUS LTS0182192
wikiData Q104971049