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(1S)-6-methoxy-8-[[(1S)-6-methoxy-8-[[(1S)-6-methoxy-2-methyl-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-2-methyl-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-2-methyl-1-(2-methylpropyl)-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 f0211042-02cf-46c8-9c78-ce4433048044
Taxonomy Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
IUPAC Name (1S)-6-methoxy-8-[[(1S)-6-methoxy-8-[[(1S)-6-methoxy-2-methyl-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-2-methyl-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-2-methyl-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-7-ol
SMILES (Canonical) CC(C)CC1C2=CC(=C(C=C2CCN1C)OC)OC3=C4C(N(CCC4=CC(=C3OC5=C6C(N(CCC6=CC(=C5O)OC)C)CC(C)C)OC)C)CC(C)C
SMILES (Isomeric) CC(C)C[C@H]1C2=CC(=C(C=C2CCN1C)OC)OC3=C4[C@@H](N(CCC4=CC(=C3OC5=C6[C@@H](N(CCC6=CC(=C5O)OC)C)CC(C)C)OC)C)CC(C)C
InChI InChI=1S/C45H65N3O6/c1-26(2)19-33-32-25-37(36(50-10)22-29(32)13-16-46(33)7)53-45-41-31(15-18-48(9)35(41)21-28(5)6)24-39(52-12)43(45)54-44-40-30(23-38(51-11)42(44)49)14-17-47(8)34(40)20-27(3)4/h22-28,33-35,49H,13-21H2,1-12H3/t33-,34-,35-/m0/s1
InChI Key AFQDIEHIPKSXRL-IMKBVMFZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H65N3O6
Molecular Weight 744.00 g/mol
Exact Mass 743.48733680 g/mol
Topological Polar Surface Area (TPSA) 76.10 Ų
XlogP 9.30
Atomic LogP (AlogP) 9.73
H-Bond Acceptor 9
H-Bond Donor 1
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S)-6-methoxy-8-[[(1S)-6-methoxy-8-[[(1S)-6-methoxy-2-methyl-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-2-methyl-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-2-methyl-1-(2-methylpropyl)-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 + 0.8842 88.42%
Caco-2 - 0.7273 72.73%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7775 77.75%
OATP2B1 inhibitior - 0.8510 85.10%
OATP1B1 inhibitior + 0.8834 88.34%
OATP1B3 inhibitior + 0.9369 93.69%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.9571 95.71%
P-glycoprotein inhibitior + 0.8279 82.79%
P-glycoprotein substrate + 0.6536 65.36%
CYP3A4 substrate + 0.6536 65.36%
CYP2C9 substrate - 0.5955 59.55%
CYP2D6 substrate + 0.7304 73.04%
CYP3A4 inhibition - 0.9169 91.69%
CYP2C9 inhibition - 0.9672 96.72%
CYP2C19 inhibition - 0.9358 93.58%
CYP2D6 inhibition - 0.8205 82.05%
CYP1A2 inhibition - 0.9091 90.91%
CYP2C8 inhibition - 0.5862 58.62%
CYP inhibitory promiscuity - 0.9679 96.79%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6580 65.80%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9171 91.71%
Skin irritation - 0.7977 79.77%
Skin corrosion - 0.9479 94.79%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7006 70.06%
Micronuclear + 0.5900 59.00%
Hepatotoxicity - 0.7875 78.75%
skin sensitisation - 0.8916 89.16%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.9363 93.63%
Acute Oral Toxicity (c) III 0.8264 82.64%
Estrogen receptor binding + 0.7379 73.79%
Androgen receptor binding + 0.7555 75.55%
Thyroid receptor binding + 0.5532 55.32%
Glucocorticoid receptor binding + 0.7857 78.57%
Aromatase binding + 0.6716 67.16%
PPAR gamma + 0.6656 66.56%
Honey bee toxicity - 0.8239 82.39%
Biodegradation - 1.0000 100.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.8426 84.26%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.72% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.31% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.12% 98.95%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 93.68% 95.34%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.63% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.24% 91.11%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 90.82% 89.62%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 90.40% 91.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.43% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.45% 97.25%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.77% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.41% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.38% 99.17%
CHEMBL3192 Q9BY41 Histone deacetylase 8 86.08% 93.99%
CHEMBL4208 P20618 Proteasome component C5 85.86% 90.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.83% 90.71%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.80% 89.50%
CHEMBL2535 P11166 Glucose transporter 85.45% 98.75%
CHEMBL2056 P21728 Dopamine D1 receptor 85.07% 91.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.18% 86.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.18% 92.94%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 82.80% 91.79%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.83% 93.56%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.40% 100.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 81.27% 90.24%

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.
Lophocereus schottii

Cross-Links

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PubChem 124708070
LOTUS LTS0057358
wikiData Q104911408