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

Details

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Internal ID d71cd734-3865-42f6-95db-879ec4ce731e
Taxonomy Organoheterocyclic compounds > Isoquinolines and derivatives > Naphthylisoquinolines
IUPAC Name 7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-6-methoxy-1,3-dimethyl-3,4-dihydroisoquinolin-8-ol
SMILES (Canonical) CC1CC2=CC(=C(C(=C2C(=N1)C)O)C3=C4C=CC=C(C4=C(C=C3C)OC)OC)OC
SMILES (Isomeric) CC1CC2=CC(=C(C(=C2C(=N1)C)O)C3=C4C=CC=C(C4=C(C=C3C)OC)OC)OC
InChI InChI=1S/C25H27NO4/c1-13-10-19(29-5)23-17(8-7-9-18(23)28-4)21(13)24-20(30-6)12-16-11-14(2)26-15(3)22(16)25(24)27/h7-10,12,14,27H,11H2,1-6H3
InChI Key BHXTVSSYPDITPL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H27NO4
Molecular Weight 405.50 g/mol
Exact Mass 405.19400834 g/mol
Topological Polar Surface Area (TPSA) 60.30 Ų
XlogP 4.80
Atomic LogP (AlogP) 5.30
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9680 96.80%
Caco-2 + 0.7035 70.35%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6887 68.87%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9029 90.29%
OATP1B3 inhibitior + 0.9618 96.18%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7861 78.61%
BSEP inhibitior + 0.9099 90.99%
P-glycoprotein inhibitior + 0.7341 73.41%
P-glycoprotein substrate + 0.5163 51.63%
CYP3A4 substrate + 0.6466 64.66%
CYP2C9 substrate - 0.6040 60.40%
CYP2D6 substrate - 0.7309 73.09%
CYP3A4 inhibition + 0.6917 69.17%
CYP2C9 inhibition - 0.5685 56.85%
CYP2C19 inhibition + 0.5713 57.13%
CYP2D6 inhibition - 0.5569 55.69%
CYP1A2 inhibition - 0.5650 56.50%
CYP2C8 inhibition + 0.7467 74.67%
CYP inhibitory promiscuity + 0.5893 58.93%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5665 56.65%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.6938 69.38%
Skin irritation - 0.8122 81.22%
Skin corrosion - 0.9396 93.96%
Ames mutagenesis + 0.6663 66.63%
Human Ether-a-go-go-Related Gene inhibition + 0.7750 77.50%
Micronuclear + 0.5500 55.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.9070 90.70%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.8727 87.27%
Acute Oral Toxicity (c) III 0.5173 51.73%
Estrogen receptor binding + 0.8767 87.67%
Androgen receptor binding + 0.5234 52.34%
Thyroid receptor binding + 0.8328 83.28%
Glucocorticoid receptor binding + 0.8704 87.04%
Aromatase binding + 0.7117 71.17%
PPAR gamma + 0.7299 72.99%
Honey bee toxicity - 0.8902 89.02%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.7603 76.03%

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 98.60% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.73% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.28% 86.33%
CHEMBL2535 P11166 Glucose transporter 92.95% 98.75%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.87% 99.15%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.82% 96.09%
CHEMBL2581 P07339 Cathepsin D 91.70% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.56% 95.89%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 90.33% 94.03%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.89% 94.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.81% 96.21%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 87.74% 91.79%
CHEMBL1907 P15144 Aminopeptidase N 87.24% 93.31%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.93% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.77% 99.17%
CHEMBL4599 Q07912 Tyrosine kinase non-receptor protein 2 83.72% 94.29%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.07% 99.23%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.81% 89.62%
CHEMBL2056 P21728 Dopamine D1 receptor 82.30% 91.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.14% 92.62%
CHEMBL213 P08588 Beta-1 adrenergic receptor 82.13% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.11% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.26% 94.45%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 81.21% 96.39%
CHEMBL1951 P21397 Monoamine oxidase A 81.16% 91.49%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.34% 100.00%

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 162903981
LOTUS LTS0025655
wikiData Q104936305