N-Methyllindcarpine

Details

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Internal ID b026af43-ee4d-49b3-b668-f4ef3cc324b8
Taxonomy Alkaloids and derivatives > Aporphines
IUPAC Name 1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,11-diol
SMILES (Canonical) CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)OC)O
SMILES (Isomeric) CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)OC)O
InChI InChI=1S/C19H21NO4/c1-20-7-6-11-9-13(21)19(24-3)17-15(11)12(20)8-10-4-5-14(23-2)18(22)16(10)17/h4-5,9,12,21-22H,6-8H2,1-3H3
InChI Key MBKKEBKZSKSAPX-UHFFFAOYSA-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) 62.20 Ų
XlogP 2.20
Atomic LogP (AlogP) 2.87
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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6aalpha-Aporphine-2,11-diol, 1,10-dimethoxy-; (+)-2,11-Dihydroxy-1,10-dimethoxyaporphine
SCHEMBL8499138

2D Structure

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2D Structure of N-Methyllindcarpine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8085 80.85%
Caco-2 + 0.8748 87.48%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.5804 58.04%
OATP2B1 inhibitior - 0.8517 85.17%
OATP1B1 inhibitior + 0.9381 93.81%
OATP1B3 inhibitior + 0.9480 94.80%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.6395 63.95%
P-glycoprotein inhibitior - 0.9010 90.10%
P-glycoprotein substrate - 0.7039 70.39%
CYP3A4 substrate + 0.6116 61.16%
CYP2C9 substrate + 0.7825 78.25%
CYP2D6 substrate + 0.8432 84.32%
CYP3A4 inhibition - 0.8593 85.93%
CYP2C9 inhibition - 0.9081 90.81%
CYP2C19 inhibition - 0.8384 83.84%
CYP2D6 inhibition + 0.8931 89.31%
CYP1A2 inhibition + 0.9378 93.78%
CYP2C8 inhibition - 0.7196 71.96%
CYP inhibitory promiscuity - 0.9213 92.13%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7029 70.29%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.9444 94.44%
Skin irritation - 0.7540 75.40%
Skin corrosion - 0.9347 93.47%
Ames mutagenesis + 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6994 69.94%
Micronuclear - 0.5100 51.00%
Hepatotoxicity - 0.8500 85.00%
skin sensitisation - 0.8960 89.60%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.9359 93.59%
Acute Oral Toxicity (c) III 0.7111 71.11%
Estrogen receptor binding + 0.5993 59.93%
Androgen receptor binding + 0.5717 57.17%
Thyroid receptor binding + 0.5351 53.51%
Glucocorticoid receptor binding + 0.8703 87.03%
Aromatase binding - 0.4841 48.41%
PPAR gamma + 0.6850 68.50%
Honey bee toxicity - 0.9224 92.24%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.8948 89.48%

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 98.93% 96.09%
CHEMBL217 P14416 Dopamine D2 receptor 98.13% 95.62%
CHEMBL1951 P21397 Monoamine oxidase A 97.83% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.53% 91.11%
CHEMBL2056 P21728 Dopamine D1 receptor 95.44% 91.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 93.88% 93.99%
CHEMBL261 P00915 Carbonic anhydrase I 93.73% 96.76%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 90.85% 91.79%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 89.70% 89.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.41% 95.56%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 89.15% 93.40%
CHEMBL3438 Q05513 Protein kinase C zeta 89.02% 88.48%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.47% 95.89%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 88.40% 91.03%
CHEMBL4208 P20618 Proteasome component C5 87.63% 90.00%
CHEMBL2581 P07339 Cathepsin D 86.11% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.67% 85.14%
CHEMBL205 P00918 Carbonic anhydrase II 85.59% 98.44%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.53% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.22% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.00% 94.45%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 82.60% 95.78%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.69% 92.94%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.65% 99.15%
CHEMBL1913 P09619 Platelet-derived growth factor receptor beta 80.14% 95.70%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 80.12% 96.86%

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.
Actinodaphne pruinosa
Artabotrys suaveolens
Glaucium fimbrilligerum
Phoebe clemensii

Cross-Links

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PubChem 20556269
LOTUS LTS0189270
wikiData Q105160821