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1-[[4-[2-hydroxy-5-[[(1S)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]phenyl]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 6c88da0e-1cbb-4770-8e30-b1a75d7fda59
Taxonomy Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines
IUPAC Name 1-[[4-[2-hydroxy-5-[[(1S)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
SMILES (Canonical) CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)O)O)O)OC
SMILES (Isomeric) CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)O)OC4=CC=C(C=C4)CC5C6=CC(=C(C=C6CCN5C)OC)O)O)OC
InChI InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/t29?,30-/m0/s1
InChI Key FDABVSXGAMFQQH-ZSXSBBPPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H40N2O6
Molecular Weight 596.70 g/mol
Exact Mass 596.28863700 g/mol
Topological Polar Surface Area (TPSA) 94.90 Ų
XlogP 6.00
Atomic LogP (AlogP) 6.16
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-[[4-[2-hydroxy-5-[[(1S)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]phenyl]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 + 0.8101 81.01%
Caco-2 - 0.7877 78.77%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.6465 64.65%
OATP2B1 inhibitior + 0.5776 57.76%
OATP1B1 inhibitior + 0.9380 93.80%
OATP1B3 inhibitior + 0.9393 93.93%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.9728 97.28%
P-glycoprotein inhibitior + 0.8929 89.29%
P-glycoprotein substrate - 0.5454 54.54%
CYP3A4 substrate + 0.6684 66.84%
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 + 0.5740 57.40%
CYP inhibitory promiscuity - 0.9232 92.32%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6795 67.95%
Eye corrosion - 0.9926 99.26%
Eye irritation - 0.9243 92.43%
Skin irritation - 0.7795 77.95%
Skin corrosion - 0.9497 94.97%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8729 87.29%
Micronuclear + 0.5400 54.00%
Hepatotoxicity - 0.8324 83.24%
skin sensitisation - 0.9025 90.25%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.8435 84.35%
Acute Oral Toxicity (c) III 0.7554 75.54%
Estrogen receptor binding + 0.8191 81.91%
Androgen receptor binding + 0.7327 73.27%
Thyroid receptor binding + 0.5933 59.33%
Glucocorticoid receptor binding + 0.7233 72.33%
Aromatase binding + 0.5603 56.03%
PPAR gamma + 0.7181 71.81%
Honey bee toxicity - 0.8596 85.96%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity + 0.7000 70.00%
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 99.29% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.56% 91.11%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 94.47% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.21% 95.89%
CHEMBL4208 P20618 Proteasome component C5 93.97% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.70% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.45% 85.14%
CHEMBL2581 P07339 Cathepsin D 93.23% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.91% 94.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 90.73% 91.03%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.50% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.92% 86.33%
CHEMBL2535 P11166 Glucose transporter 88.84% 98.75%
CHEMBL2056 P21728 Dopamine D1 receptor 88.28% 91.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.00% 92.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.43% 94.45%
CHEMBL3192 Q9BY41 Histone deacetylase 8 86.65% 93.99%
CHEMBL1951 P21397 Monoamine oxidase A 84.07% 91.49%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.07% 99.15%
CHEMBL3820 P35557 Hexokinase type IV 82.47% 91.96%
CHEMBL261 P00915 Carbonic anhydrase I 82.35% 96.76%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.28% 97.25%
CHEMBL3438 Q05513 Protein kinase C zeta 81.64% 88.48%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 81.17% 90.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.12% 92.94%
CHEMBL5747 Q92793 CREB-binding protein 80.62% 95.12%

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.
Abuta grandifolia

Cross-Links

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PubChem 71773384
LOTUS LTS0034126
wikiData Q104993470