8-Methoxy-5-(8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-6-methylnaphthalen-1-ol

Details

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Internal ID df6cfa64-0d35-4957-9f39-c07ee94467b6
Taxonomy Organoheterocyclic compounds > Isoquinolines and derivatives > Naphthylisoquinolines
IUPAC Name 8-methoxy-5-(8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-6-methylnaphthalen-1-ol
SMILES (Canonical) CC1CC2=C(C(N1)C)C(=C(C=C2)C3=C4C=CC=C(C4=C(C=C3C)OC)O)OC
SMILES (Isomeric) CC1CC2=C(C(N1)C)C(=C(C=C2)C3=C4C=CC=C(C4=C(C=C3C)OC)O)OC
InChI InChI=1S/C24H27NO3/c1-13-11-20(27-4)23-17(7-6-8-19(23)26)21(13)18-10-9-16-12-14(2)25-15(3)22(16)24(18)28-5/h6-11,14-15,25-26H,12H2,1-5H3
InChI Key RUIMCCISFFPHCE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H27NO3
Molecular Weight 377.50 g/mol
Exact Mass 377.19909372 g/mol
Topological Polar Surface Area (TPSA) 50.70 Ų
XlogP 5.00
Atomic LogP (AlogP) 5.13
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 8-Methoxy-5-(8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-6-methylnaphthalen-1-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9916 99.16%
Caco-2 + 0.7667 76.67%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.6572 65.72%
OATP2B1 inhibitior - 0.8663 86.63%
OATP1B1 inhibitior + 0.8839 88.39%
OATP1B3 inhibitior + 0.9578 95.78%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9313 93.13%
P-glycoprotein inhibitior + 0.5896 58.96%
P-glycoprotein substrate + 0.7323 73.23%
CYP3A4 substrate + 0.6674 66.74%
CYP2C9 substrate - 0.7713 77.13%
CYP2D6 substrate + 0.7329 73.29%
CYP3A4 inhibition - 0.7812 78.12%
CYP2C9 inhibition - 0.5721 57.21%
CYP2C19 inhibition + 0.5599 55.99%
CYP2D6 inhibition + 0.5133 51.33%
CYP1A2 inhibition - 0.6484 64.84%
CYP2C8 inhibition + 0.7050 70.50%
CYP inhibitory promiscuity + 0.5664 56.64%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5347 53.47%
Eye corrosion - 0.9936 99.36%
Eye irritation - 0.9020 90.20%
Skin irritation - 0.8300 83.00%
Skin corrosion - 0.9160 91.60%
Ames mutagenesis + 0.6263 62.63%
Human Ether-a-go-go-Related Gene inhibition + 0.8143 81.43%
Micronuclear + 0.5900 59.00%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.9224 92.24%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.9217 92.17%
Acute Oral Toxicity (c) III 0.4964 49.64%
Estrogen receptor binding + 0.8419 84.19%
Androgen receptor binding + 0.5789 57.89%
Thyroid receptor binding + 0.7982 79.82%
Glucocorticoid receptor binding + 0.8682 86.82%
Aromatase binding + 0.6946 69.46%
PPAR gamma + 0.8076 80.76%
Honey bee toxicity - 0.8514 85.14%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity - 0.3628 36.28%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.92% 91.11%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 96.53% 91.79%
CHEMBL2581 P07339 Cathepsin D 96.22% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.70% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.62% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 95.33% 91.49%
CHEMBL3192 Q9BY41 Histone deacetylase 8 94.00% 93.99%
CHEMBL2535 P11166 Glucose transporter 93.91% 98.75%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.47% 96.95%
CHEMBL4302 P08183 P-glycoprotein 1 91.27% 92.98%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.87% 96.21%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.79% 99.15%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.25% 94.00%
CHEMBL1907 P15144 Aminopeptidase N 90.16% 93.31%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 89.82% 97.31%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.38% 97.09%
CHEMBL217 P14416 Dopamine D2 receptor 88.92% 95.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.76% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.54% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.07% 99.17%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.91% 92.94%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.90% 89.00%
CHEMBL4208 P20618 Proteasome component C5 86.89% 90.00%
CHEMBL213 P08588 Beta-1 adrenergic receptor 85.64% 95.56%
CHEMBL1795185 Q58F21 Bromodomain testis-specific protein 85.42% 89.76%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 84.93% 94.03%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 84.53% 89.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.01% 94.45%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.40% 97.21%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 81.73% 96.39%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.67% 93.56%
CHEMBL5028 O14672 ADAM10 80.50% 97.50%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.01% 96.67%

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.
Ancistrocladus abbreviatus

Cross-Links

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PubChem 21362782
LOTUS LTS0093015
wikiData Q105245637