CID 21123501

Details

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Internal ID 2526b842-da01-4eab-9f71-e3d38567ea77
Taxonomy Organoheterocyclic compounds > Isoquinolines and derivatives > Naphthylisoquinolines
IUPAC Name 7-[2-(hydroxymethyl)-4,5-dimethoxynaphthalen-1-yl]-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol
SMILES (Canonical) CC1CC2=C(C(N1)C)C(=C(C=C2)C3=C4C=CC=C(C4=C(C=C3CO)OC)OC)O
SMILES (Isomeric) CC1CC2=C(C(N1)C)C(=C(C=C2)C3=C4C=CC=C(C4=C(C=C3CO)OC)OC)O
InChI InChI=1S/C24H27NO4/c1-13-10-15-8-9-18(24(27)21(15)14(2)25-13)22-16(12-26)11-20(29-4)23-17(22)6-5-7-19(23)28-3/h5-9,11,13-14,25-27H,10,12H2,1-4H3
InChI Key UORJGZQGXAWGDM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H27NO4
Molecular Weight 393.50 g/mol
Exact Mass 393.19400834 g/mol
Topological Polar Surface Area (TPSA) 71.00 Ų
XlogP 3.70
Atomic LogP (AlogP) 4.32
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of CID 21123501

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9523 95.23%
Caco-2 + 0.5390 53.90%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.4454 44.54%
OATP2B1 inhibitior - 0.8636 86.36%
OATP1B1 inhibitior + 0.8199 81.99%
OATP1B3 inhibitior + 0.9225 92.25%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7861 78.61%
BSEP inhibitior + 0.8783 87.83%
P-glycoprotein inhibitior - 0.5000 50.00%
P-glycoprotein substrate + 0.7835 78.35%
CYP3A4 substrate + 0.6677 66.77%
CYP2C9 substrate - 0.7850 78.50%
CYP2D6 substrate + 0.6521 65.21%
CYP3A4 inhibition + 0.5176 51.76%
CYP2C9 inhibition - 0.5486 54.86%
CYP2C19 inhibition - 0.5615 56.15%
CYP2D6 inhibition - 0.6218 62.18%
CYP1A2 inhibition - 0.6723 67.23%
CYP2C8 inhibition + 0.5785 57.85%
CYP inhibitory promiscuity + 0.6454 64.54%
UGT catelyzed - 0.8000 80.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6707 67.07%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9116 91.16%
Skin irritation - 0.8251 82.51%
Skin corrosion - 0.9247 92.47%
Ames mutagenesis + 0.7263 72.63%
Human Ether-a-go-go-Related Gene inhibition + 0.7732 77.32%
Micronuclear + 0.6500 65.00%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation - 0.8966 89.66%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.8939 89.39%
Acute Oral Toxicity (c) III 0.6197 61.97%
Estrogen receptor binding + 0.7897 78.97%
Androgen receptor binding + 0.6441 64.41%
Thyroid receptor binding + 0.7625 76.25%
Glucocorticoid receptor binding + 0.9158 91.58%
Aromatase binding + 0.6338 63.38%
PPAR gamma + 0.7788 77.88%
Honey bee toxicity - 0.8490 84.90%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity - 0.5394 53.94%

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 99.65% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.10% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.71% 98.95%
CHEMBL3192 Q9BY41 Histone deacetylase 8 95.37% 93.99%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 95.02% 91.79%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.21% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.71% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.98% 86.33%
CHEMBL2535 P11166 Glucose transporter 91.92% 98.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.66% 97.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.37% 96.21%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 89.26% 94.03%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.85% 99.17%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 88.07% 89.62%
CHEMBL1951 P21397 Monoamine oxidase A 87.01% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.93% 89.00%
CHEMBL1907 P15144 Aminopeptidase N 86.27% 93.31%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.70% 94.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.50% 92.94%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 85.41% 91.71%
CHEMBL4208 P20618 Proteasome component C5 84.19% 90.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.84% 92.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.31% 94.45%
CHEMBL213 P08588 Beta-1 adrenergic receptor 81.91% 95.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.45% 96.95%
CHEMBL3492 P49721 Proteasome Macropain subunit 80.38% 90.24%
CHEMBL1255126 O15151 Protein Mdm4 80.09% 90.20%

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.
Triphyophyllum peltatum

Cross-Links

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PubChem 21123501
LOTUS LTS0206779
wikiData Q105276535