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9-[3-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-2-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,10-diol

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 6c24b2fa-40f6-4d81-bc8d-b5b431770ab5
Taxonomy Alkaloids and derivatives > Aporphines
IUPAC Name 9-[3-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-2-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,10-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H40N2O6/c1-38-11-9-22-16-32(42-3)33(43-4)20-26(22)28(38)14-21-7-6-8-25(13-21)45-31-18-24-15-29-35-23(10-12-39(29)2)17-34(44-5)37(41)36(35)27(24)19-30(31)40/h6-8,13,16-20,28-29,40-41H,9-12,14-15H2,1-5H3
InChI Key JAOSHGWBZGBZIH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H40N2O6
Molecular Weight 608.70 g/mol
Exact Mass 608.28863700 g/mol
Topological Polar Surface Area (TPSA) 83.90 Ų
XlogP 6.10
Atomic LogP (AlogP) 6.44
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8101 81.01%
Caco-2 - 0.7393 73.93%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6465 64.65%
OATP2B1 inhibitior - 0.5620 56.20%
OATP1B1 inhibitior + 0.8557 85.57%
OATP1B3 inhibitior + 0.9393 93.93%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.9659 96.59%
P-glycoprotein inhibitior + 0.9173 91.73%
P-glycoprotein substrate - 0.5223 52.23%
CYP3A4 substrate + 0.7422 74.22%
CYP2C9 substrate + 0.7865 78.65%
CYP2D6 substrate + 0.7818 78.18%
CYP3A4 inhibition - 0.9091 90.91%
CYP2C9 inhibition - 0.9592 95.92%
CYP2C19 inhibition - 0.9288 92.88%
CYP2D6 inhibition - 0.6302 63.02%
CYP1A2 inhibition - 0.8223 82.23%
CYP2C8 inhibition + 0.7554 75.54%
CYP inhibitory promiscuity - 0.9232 92.32%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6795 67.95%
Eye corrosion - 0.9926 99.26%
Eye irritation - 0.9310 93.10%
Skin irritation - 0.7795 77.95%
Skin corrosion - 0.9497 94.97%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8871 88.71%
Micronuclear + 0.5400 54.00%
Hepatotoxicity - 0.8699 86.99%
skin sensitisation - 0.9025 90.25%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.8498 84.98%
Acute Oral Toxicity (c) III 0.7554 75.54%
Estrogen receptor binding + 0.8174 81.74%
Androgen receptor binding + 0.7427 74.27%
Thyroid receptor binding + 0.6296 62.96%
Glucocorticoid receptor binding + 0.8008 80.08%
Aromatase binding + 0.5883 58.83%
PPAR gamma + 0.7023 70.23%
Honey bee toxicity - 0.8013 80.13%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.7500 75.00%
Fish aquatic toxicity + 0.8222 82.22%

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 99.47% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.99% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 97.45% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.80% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.48% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 95.47% 95.89%
CHEMBL2056 P21728 Dopamine D1 receptor 95.10% 91.00%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 94.97% 91.79%
CHEMBL2535 P11166 Glucose transporter 94.47% 98.75%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 94.13% 95.34%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.87% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.58% 86.33%
CHEMBL261 P00915 Carbonic anhydrase I 92.01% 96.76%
CHEMBL217 P14416 Dopamine D2 receptor 91.86% 95.62%
CHEMBL3192 Q9BY41 Histone deacetylase 8 90.81% 93.99%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.71% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.43% 94.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.92% 92.62%
CHEMBL5203 P33316 dUTP pyrophosphatase 89.29% 99.18%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.77% 99.17%
CHEMBL3438 Q05513 Protein kinase C zeta 87.38% 88.48%
CHEMBL4208 P20618 Proteasome component C5 87.30% 90.00%
CHEMBL4422 O14842 Free fatty acid receptor 1 85.93% 93.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.81% 92.94%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.65% 99.15%
CHEMBL5747 Q92793 CREB-binding protein 84.57% 95.12%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 84.55% 100.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.32% 91.03%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 83.23% 89.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.87% 97.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.25% 93.03%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 80.92% 96.25%
CHEMBL1808 P12821 Angiotensin-converting enzyme 80.87% 93.39%
CHEMBL3820 P35557 Hexokinase type IV 80.72% 91.96%

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.
Berberis vulgaris

Cross-Links

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PubChem 163048203
LOTUS LTS0223095
wikiData Q105123901