Norjuziphine, (S)-

Details

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Internal ID 79bb5b72-24e3-4283-9fb9-9994b94928df
Taxonomy Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines
IUPAC Name (1S)-1-[(4-hydroxyphenyl)methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-8-ol
SMILES (Canonical) COC1=C(C2=C(CCNC2CC3=CC=C(C=C3)O)C=C1)O
SMILES (Isomeric) COC1=C(C2=C(CCN[C@H]2CC3=CC=C(C=C3)O)C=C1)O
InChI InChI=1S/C17H19NO3/c1-21-15-7-4-12-8-9-18-14(16(12)17(15)20)10-11-2-5-13(19)6-3-11/h2-7,14,18-20H,8-10H2,1H3/t14-/m0/s1
InChI Key BXWMZVREXWPYKF-AWEZNQCLSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C17H19NO3
Molecular Weight 285.34 g/mol
Exact Mass 285.13649347 g/mol
Topological Polar Surface Area (TPSA) 61.70 Ų
XlogP 2.60
Atomic LogP (AlogP) 2.54
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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(+)-Norjuziphine
Norjuziphine, (S)-
Norjuziphine, (+)-
UA38P7QT71
UNII-UA38P7QT71
(1S)-norjuziphine
(1S)-1,2,3,4-Tetrahydro-1-((4-hydroxyphenyl)methyl)-7-methoxy-8-isoquinolinol
8-Isoquinolinol, 1,2,3,4-tetrahydro-1-((4-hydroxyphenyl)methyl)-7-methoxy-, (1S)-
91928-30-2
CHEMBL462757
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Norjuziphine, (S)-

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9598 95.98%
Caco-2 + 0.8258 82.58%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6837 68.37%
OATP2B1 inhibitior - 0.8582 85.82%
OATP1B1 inhibitior + 0.9226 92.26%
OATP1B3 inhibitior + 0.9498 94.98%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.4921 49.21%
P-glycoprotein inhibitior - 0.7803 78.03%
P-glycoprotein substrate + 0.6614 66.14%
CYP3A4 substrate + 0.6053 60.53%
CYP2C9 substrate - 0.6360 63.60%
CYP2D6 substrate + 0.7728 77.28%
CYP3A4 inhibition - 0.8132 81.32%
CYP2C9 inhibition - 0.9057 90.57%
CYP2C19 inhibition - 0.7008 70.08%
CYP2D6 inhibition + 0.7195 71.95%
CYP1A2 inhibition - 0.6030 60.30%
CYP2C8 inhibition + 0.6771 67.71%
CYP inhibitory promiscuity - 0.5893 58.93%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7282 72.82%
Eye corrosion - 0.9868 98.68%
Eye irritation - 0.8873 88.73%
Skin irritation - 0.6846 68.46%
Skin corrosion - 0.9098 90.98%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7353 73.53%
Micronuclear + 0.5100 51.00%
Hepatotoxicity - 0.7966 79.66%
skin sensitisation - 0.8640 86.40%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.8928 89.28%
Acute Oral Toxicity (c) III 0.6161 61.61%
Estrogen receptor binding + 0.6754 67.54%
Androgen receptor binding + 0.6529 65.29%
Thyroid receptor binding + 0.6526 65.26%
Glucocorticoid receptor binding - 0.4944 49.44%
Aromatase binding + 0.5345 53.45%
PPAR gamma + 0.7229 72.29%
Honey bee toxicity - 0.9009 90.09%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5051 50.51%
Fish aquatic toxicity - 0.7277 72.77%

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 98.36% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.12% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.89% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.25% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.00% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.88% 95.89%
CHEMBL2581 P07339 Cathepsin D 91.37% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.61% 99.17%
CHEMBL3192 Q9BY41 Histone deacetylase 8 89.87% 93.99%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.08% 94.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.39% 92.94%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 85.29% 85.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.34% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.03% 86.33%
CHEMBL2535 P11166 Glucose transporter 80.99% 98.75%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.59% 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.
Corydalis balansae
Damburneya salicifolia
Fumaria parviflora
Neolitsea dealbata
Porcelia macrocarpa

Cross-Links

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PubChem 15690956
NPASS NPC2295
LOTUS LTS0232300
wikiData Q104948618