(R)-Norisocorydine

Details

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Internal ID 5777df07-cea1-4889-9461-8dd302edb8dc
Taxonomy Alkaloids and derivatives > Aporphines
IUPAC Name (6aR)-1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol
SMILES (Canonical) COC1=C(C2=C(CC3C4=C2C(=C(C=C4CCN3)OC)OC)C=C1)O
SMILES (Isomeric) COC1=C(C2=C(C[C@@H]3C4=C2C(=C(C=C4CCN3)OC)OC)C=C1)O
InChI InChI=1S/C19H21NO4/c1-22-13-5-4-10-8-12-15-11(6-7-20-12)9-14(23-2)19(24-3)17(15)16(10)18(13)21/h4-5,9,12,20-21H,6-8H2,1-3H3/t12-/m1/s1
InChI Key OHDQLTAYHMLRBA-GFCCVEGCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C19H21NO4
Molecular Weight 327.40 g/mol
Exact Mass 327.14705815 g/mol
Topological Polar Surface Area (TPSA) 60.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 2.83
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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CHEBI:175179
DTXSID301144656
(6aR)-1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol
(6aR)-5,6,6a,7-Tetrahydro-1,2,10-trimethoxy-4H-dibenzo[de,g]quinolin-11-ol
194923-28-9

2D Structure

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2D Structure of (R)-Norisocorydine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9563 95.63%
Caco-2 + 0.8249 82.49%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.6022 60.22%
OATP2B1 inhibitior - 0.8605 86.05%
OATP1B1 inhibitior + 0.9272 92.72%
OATP1B3 inhibitior + 0.9511 95.11%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.5674 56.74%
P-glycoprotein inhibitior - 0.7860 78.60%
P-glycoprotein substrate - 0.5935 59.35%
CYP3A4 substrate + 0.5835 58.35%
CYP2C9 substrate - 0.6360 63.60%
CYP2D6 substrate + 0.7728 77.28%
CYP3A4 inhibition - 0.8208 82.08%
CYP2C9 inhibition - 0.9102 91.02%
CYP2C19 inhibition - 0.8293 82.93%
CYP2D6 inhibition + 0.5346 53.46%
CYP1A2 inhibition - 0.5676 56.76%
CYP2C8 inhibition + 0.6698 66.98%
CYP inhibitory promiscuity - 0.8829 88.29%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.7340 73.40%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9160 91.60%
Skin irritation - 0.7035 70.35%
Skin corrosion - 0.9233 92.33%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8150 81.50%
Micronuclear - 0.5100 51.00%
Hepatotoxicity - 0.7625 76.25%
skin sensitisation - 0.8869 88.69%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.8744 87.44%
Acute Oral Toxicity (c) III 0.4846 48.46%
Estrogen receptor binding + 0.7295 72.95%
Androgen receptor binding + 0.6343 63.43%
Thyroid receptor binding + 0.7704 77.04%
Glucocorticoid receptor binding + 0.8246 82.46%
Aromatase binding - 0.5227 52.27%
PPAR gamma + 0.7372 73.72%
Honey bee toxicity - 0.9127 91.27%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5151 51.51%
Fish aquatic toxicity - 0.5562 55.62%

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
CHEMBL3192 Q9BY41 Histone deacetylase 8 98.14% 93.99%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.18% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.25% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 95.60% 91.49%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.52% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.77% 97.09%
CHEMBL217 P14416 Dopamine D2 receptor 90.56% 95.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.33% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.41% 95.89%
CHEMBL213 P08588 Beta-1 adrenergic receptor 89.40% 95.56%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 87.71% 92.68%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.52% 99.17%
CHEMBL3438 Q05513 Protein kinase C zeta 87.33% 88.48%
CHEMBL4208 P20618 Proteasome component C5 86.46% 90.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.05% 92.94%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.40% 94.00%
CHEMBL2056 P21728 Dopamine D1 receptor 84.61% 91.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 83.53% 89.62%
CHEMBL2535 P11166 Glucose transporter 82.08% 98.75%
CHEMBL1937 Q92769 Histone deacetylase 2 82.08% 94.75%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 80.98% 91.79%
CHEMBL2581 P07339 Cathepsin D 80.89% 98.95%

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.
Annona cherimola

Cross-Links

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PubChem 131751215
LOTUS LTS0216515
wikiData Q105192021