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(1R)-1-[[3-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-methoxyphenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-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 db1818e7-c505-45b0-976b-610f6984e0cd
Taxonomy Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines
IUPAC Name (1R)-1-[[3-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-methoxyphenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H44N2O6/c1-39-16-14-27-21-36(44-5)37(45-6)23-30(27)31(39)17-24-7-10-28(11-8-24)46-38-19-25(9-12-34(38)42-3)18-32-29-22-33(41)35(43-4)20-26(29)13-15-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3/t31-,32-/m1/s1
InChI Key SRSSHSQCHFGYCO-ROJLCIKYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C38H44N2O6
Molecular Weight 624.80 g/mol
Exact Mass 624.31993713 g/mol
Topological Polar Surface Area (TPSA) 72.90 Ų
XlogP 6.70
Atomic LogP (AlogP) 6.76
H-Bond Acceptor 8
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 (1R)-1-[[3-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-methoxyphenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8871 88.71%
Caco-2 - 0.7237 72.37%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.6826 68.26%
OATP2B1 inhibitior - 0.5590 55.90%
OATP1B1 inhibitior + 0.9327 93.27%
OATP1B3 inhibitior + 0.9426 94.26%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior + 0.5500 55.00%
BSEP inhibitior + 0.9834 98.34%
P-glycoprotein inhibitior + 0.9290 92.90%
P-glycoprotein substrate + 0.5290 52.90%
CYP3A4 substrate + 0.6906 69.06%
CYP2C9 substrate + 0.7865 78.65%
CYP2D6 substrate + 0.7818 78.18%
CYP3A4 inhibition - 0.8911 89.11%
CYP2C9 inhibition - 0.9629 96.29%
CYP2C19 inhibition - 0.9532 95.32%
CYP2D6 inhibition - 0.6629 66.29%
CYP1A2 inhibition - 0.8719 87.19%
CYP2C8 inhibition + 0.6454 64.54%
CYP inhibitory promiscuity - 0.9386 93.86%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6884 68.84%
Eye corrosion - 0.9930 99.30%
Eye irritation - 0.9311 93.11%
Skin irritation - 0.7729 77.29%
Skin corrosion - 0.9491 94.91%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8842 88.42%
Micronuclear + 0.5100 51.00%
Hepatotoxicity - 0.8375 83.75%
skin sensitisation - 0.9042 90.42%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.8620 86.20%
Acute Oral Toxicity (c) III 0.7974 79.74%
Estrogen receptor binding + 0.8074 80.74%
Androgen receptor binding + 0.7215 72.15%
Thyroid receptor binding + 0.6204 62.04%
Glucocorticoid receptor binding + 0.7889 78.89%
Aromatase binding + 0.6117 61.17%
PPAR gamma + 0.6874 68.74%
Honey bee toxicity - 0.8580 85.80%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.8123 81.23%

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 99.32% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.72% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 95.07% 95.89%
CHEMBL3192 Q9BY41 Histone deacetylase 8 94.81% 93.99%
CHEMBL2581 P07339 Cathepsin D 94.67% 98.95%
CHEMBL4208 P20618 Proteasome component C5 94.06% 90.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.89% 95.89%
CHEMBL261 P00915 Carbonic anhydrase I 93.66% 96.76%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.24% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.21% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.35% 92.94%
CHEMBL2535 P11166 Glucose transporter 91.11% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.34% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.88% 91.11%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 88.73% 91.03%
CHEMBL2056 P21728 Dopamine D1 receptor 88.68% 91.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.60% 99.17%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 88.58% 91.79%
CHEMBL5747 Q92793 CREB-binding protein 87.31% 95.12%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.58% 94.45%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 86.21% 90.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.47% 92.62%
CHEMBL3474 P14555 Phospholipase A2 group IIA 82.40% 94.05%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 82.32% 92.68%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 81.68% 95.78%
CHEMBL205 P00918 Carbonic anhydrase II 81.00% 98.44%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 80.89% 93.40%
CHEMBL3820 P35557 Hexokinase type IV 80.73% 91.96%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.63% 91.07%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 80.20% 93.65%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 102154060
LOTUS LTS0178949
wikiData Q105259401