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4-[[(1S)-6-methoxy-2-methyl-7-[[(1S,9S)-4,5,12,13-tetramethoxy-17-methyl-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-6-yl]oxy]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenol

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 14f652b0-0868-47b2-93a6-34958d7e93fd
Taxonomy Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines
IUPAC Name 4-[[(1S)-6-methoxy-2-methyl-7-[[(1S,9S)-4,5,12,13-tetramethoxy-17-methyl-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-6-yl]oxy]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H44N2O7/c1-40-13-12-23-16-34(44-4)36(20-26(23)30(40)14-22-8-10-25(42)11-9-22)48-38-29-18-32-27-19-35(45-5)33(43-3)17-24(27)15-31(41(32)2)28(29)21-37(46-6)39(38)47-7/h8-11,16-17,19-21,30-32,42H,12-15,18H2,1-7H3/t30-,31-,32-/m0/s1
InChI Key CBEXTYROQJWGCC-CPCREDONSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C39H44N2O7
Molecular Weight 652.80 g/mol
Exact Mass 652.31485175 g/mol
Topological Polar Surface Area (TPSA) 82.10 Ų
XlogP 6.30
Atomic LogP (AlogP) 6.83
H-Bond Acceptor 9
H-Bond Donor 1
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-[[(1S)-6-methoxy-2-methyl-7-[[(1S,9S)-4,5,12,13-tetramethoxy-17-methyl-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-6-yl]oxy]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8940 89.40%
Caco-2 - 0.6765 67.65%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6756 67.56%
OATP2B1 inhibitior - 0.5679 56.79%
OATP1B1 inhibitior + 0.8755 87.55%
OATP1B3 inhibitior + 0.9341 93.41%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.9181 91.81%
P-glycoprotein substrate + 0.6958 69.58%
CYP3A4 substrate + 0.7050 70.50%
CYP2C9 substrate + 0.7865 78.65%
CYP2D6 substrate + 0.7818 78.18%
CYP3A4 inhibition - 0.9269 92.69%
CYP2C9 inhibition - 0.9623 96.23%
CYP2C19 inhibition - 0.9538 95.38%
CYP2D6 inhibition - 0.6469 64.69%
CYP1A2 inhibition - 0.7997 79.97%
CYP2C8 inhibition + 0.7706 77.06%
CYP inhibitory promiscuity - 0.9406 94.06%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6964 69.64%
Eye corrosion - 0.9923 99.23%
Eye irritation - 0.9286 92.86%
Skin irritation - 0.7848 78.48%
Skin corrosion - 0.9458 94.58%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8869 88.69%
Micronuclear + 0.5200 52.00%
Hepatotoxicity - 0.8022 80.22%
skin sensitisation - 0.9004 90.04%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.8260 82.60%
Acute Oral Toxicity (c) III 0.8048 80.48%
Estrogen receptor binding + 0.8247 82.47%
Androgen receptor binding + 0.6958 69.58%
Thyroid receptor binding + 0.6301 63.01%
Glucocorticoid receptor binding + 0.8677 86.77%
Aromatase binding + 0.6564 65.64%
PPAR gamma + 0.7700 77.00%
Honey bee toxicity - 0.7731 77.31%
Biodegradation - 1.0000 100.00%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.8370 83.70%

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 99.52% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.45% 85.14%
CHEMBL2581 P07339 Cathepsin D 98.35% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 96.13% 95.89%
CHEMBL2535 P11166 Glucose transporter 95.36% 98.75%
CHEMBL217 P14416 Dopamine D2 receptor 95.30% 95.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.95% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.40% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.58% 99.17%
CHEMBL5747 Q92793 CREB-binding protein 91.06% 95.12%
CHEMBL3192 Q9BY41 Histone deacetylase 8 91.02% 93.99%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 88.99% 89.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.97% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.90% 95.56%
CHEMBL2413 P32246 C-C chemokine receptor type 1 87.82% 89.50%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 87.81% 93.40%
CHEMBL261 P00915 Carbonic anhydrase I 87.55% 96.76%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 86.37% 85.00%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 86.30% 90.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.13% 91.11%
CHEMBL2056 P21728 Dopamine D1 receptor 85.81% 91.00%
CHEMBL3438 Q05513 Protein kinase C zeta 84.89% 88.48%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 84.41% 95.34%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.33% 94.00%
CHEMBL4208 P20618 Proteasome component C5 83.86% 90.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.14% 97.25%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 81.46% 92.68%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.44% 100.00%
CHEMBL4040 P28482 MAP kinase ERK2 81.25% 83.82%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 80.04% 96.69%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.04% 91.03%

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.
There are no matching plants.

Cross-Links

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PubChem 162861242
LOTUS LTS0054657
wikiData Q104952298