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1-[[3-[5-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline

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 8c009a6a-fb10-49d7-8740-408e3f62492f
Taxonomy Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines
IUPAC Name 1-[[3-[5-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H46N2O6/c1-40-15-13-27-21-35(43-4)37(45-6)23-30(27)32(40)18-25-9-8-10-29(17-25)47-39-20-26(11-12-34(39)42-3)19-33-31-24-38(46-7)36(44-5)22-28(31)14-16-41(33)2/h8-12,17,20-24,32-33H,13-16,18-19H2,1-7H3
InChI Key NWOWDFOQDPMFJY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H46N2O6
Molecular Weight 638.80 g/mol
Exact Mass 638.33558719 g/mol
Topological Polar Surface Area (TPSA) 61.90 Ų
XlogP 7.00
Atomic LogP (AlogP) 7.07
H-Bond Acceptor 8
H-Bond Donor 0
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-[[3-[5-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9378 93.78%
Caco-2 - 0.6898 68.98%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.6251 62.51%
OATP2B1 inhibitior - 0.5618 56.18%
OATP1B1 inhibitior + 0.9325 93.25%
OATP1B3 inhibitior + 0.9455 94.55%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior + 0.5750 57.50%
BSEP inhibitior + 0.9952 99.52%
P-glycoprotein inhibitior + 0.9484 94.84%
P-glycoprotein substrate + 0.6368 63.68%
CYP3A4 substrate + 0.6951 69.51%
CYP2C9 substrate + 0.7825 78.25%
CYP2D6 substrate + 0.8198 81.98%
CYP3A4 inhibition - 0.8640 86.40%
CYP2C9 inhibition - 0.9643 96.43%
CYP2C19 inhibition - 0.9619 96.19%
CYP2D6 inhibition - 0.6883 68.83%
CYP1A2 inhibition - 0.9089 90.89%
CYP2C8 inhibition + 0.5861 58.61%
CYP inhibitory promiscuity - 0.8948 89.48%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6616 66.16%
Eye corrosion - 0.9931 99.31%
Eye irritation - 0.9307 93.07%
Skin irritation - 0.7775 77.75%
Skin corrosion - 0.9508 95.08%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9772 97.72%
Micronuclear - 0.5200 52.00%
Hepatotoxicity - 0.8000 80.00%
skin sensitisation - 0.9090 90.90%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.7852 78.52%
Acute Oral Toxicity (c) III 0.7965 79.65%
Estrogen receptor binding + 0.8131 81.31%
Androgen receptor binding + 0.7349 73.49%
Thyroid receptor binding + 0.6367 63.67%
Glucocorticoid receptor binding + 0.8250 82.50%
Aromatase binding + 0.5715 57.15%
PPAR gamma + 0.6877 68.77%
Honey bee toxicity - 0.8199 81.99%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.7500 75.00%
Fish aquatic toxicity + 0.8556 85.56%

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 99.15% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.98% 98.95%
CHEMBL3192 Q9BY41 Histone deacetylase 8 95.97% 93.99%
CHEMBL5608 Q16288 NT-3 growth factor receptor 95.74% 95.89%
CHEMBL2535 P11166 Glucose transporter 94.10% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.03% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.61% 95.89%
CHEMBL5203 P33316 dUTP pyrophosphatase 93.53% 99.18%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.12% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.90% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.59% 94.00%
CHEMBL261 P00915 Carbonic anhydrase I 88.75% 96.76%
CHEMBL5747 Q92793 CREB-binding protein 88.41% 95.12%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 87.75% 100.00%
CHEMBL2056 P21728 Dopamine D1 receptor 84.24% 91.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.45% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.35% 92.94%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 83.11% 90.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.06% 99.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.92% 92.62%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 82.78% 91.43%
CHEMBL3474 P14555 Phospholipase A2 group IIA 82.47% 94.05%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 82.05% 85.83%
CHEMBL5555 O00767 Acyl-CoA desaturase 81.64% 97.50%
CHEMBL4208 P20618 Proteasome component C5 81.44% 90.00%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 80.03% 92.67%

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.
Colubrina asiatica

Cross-Links

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PubChem 163050321
LOTUS LTS0207150
wikiData Q105186736