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N-methylputerine

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID b9a4b092-5e4b-4635-a115-4414acd40dc5
Taxonomy Alkaloids and derivatives > Aporphines
IUPAC Name 18-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene
SMILES (Canonical) CN1CCC2=CC3=C(C4=C2C1CC5=C4C(=CC=C5)OC)OCO3
SMILES (Isomeric) CN1CCC2=CC3=C(C4=C2C1CC5=C4C(=CC=C5)OC)OCO3
InChI InChI=1S/C19H19NO3/c1-20-7-6-12-9-15-19(23-10-22-15)18-16(12)13(20)8-11-4-3-5-14(21-2)17(11)18/h3-5,9,13H,6-8,10H2,1-2H3
InChI Key SKQCMMAAFNFEPY-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C19H19NO3
Molecular Weight 309.40 g/mol
Exact Mass 309.13649347 g/mol
Topological Polar Surface Area (TPSA) 30.90 Ų
XlogP 3.30
Atomic LogP (AlogP) 3.18
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

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N-methylputerine
BDBM50202320
12-methoxy-7-methyl-6,7,7a,8-tetrahydro-5H-benzo[g][1,3]dioxolo[4'',5'':4,5]benzo[1,2,3-de]quinoline

2D Structure

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2D Structure of N-methylputerine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9803 98.03%
Caco-2 + 0.9411 94.11%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Lysosomes 0.5396 53.96%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9482 94.82%
OATP1B3 inhibitior + 0.9529 95.29%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.7156 71.56%
P-glycoprotein inhibitior - 0.8128 81.28%
P-glycoprotein substrate - 0.6892 68.92%
CYP3A4 substrate + 0.6284 62.84%
CYP2C9 substrate - 0.6129 61.29%
CYP2D6 substrate + 0.7342 73.42%
CYP3A4 inhibition - 0.6980 69.80%
CYP2C9 inhibition - 0.9160 91.60%
CYP2C19 inhibition - 0.6400 64.00%
CYP2D6 inhibition + 0.9039 90.39%
CYP1A2 inhibition + 0.7847 78.47%
CYP2C8 inhibition - 0.8390 83.90%
CYP inhibitory promiscuity + 0.5181 51.81%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6355 63.55%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9836 98.36%
Skin irritation - 0.7865 78.65%
Skin corrosion - 0.9427 94.27%
Ames mutagenesis + 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7851 78.51%
Micronuclear + 0.5100 51.00%
Hepatotoxicity - 0.7875 78.75%
skin sensitisation - 0.8533 85.33%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.7573 75.73%
Acute Oral Toxicity (c) III 0.6290 62.90%
Estrogen receptor binding + 0.6026 60.26%
Androgen receptor binding + 0.5850 58.50%
Thyroid receptor binding - 0.5839 58.39%
Glucocorticoid receptor binding + 0.7223 72.23%
Aromatase binding - 0.6876 68.76%
PPAR gamma + 0.6681 66.81%
Honey bee toxicity - 0.8266 82.66%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.7300 73.00%
Fish aquatic toxicity + 0.8922 89.22%

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 98.91% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 95.92% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.10% 95.56%
CHEMBL2581 P07339 Cathepsin D 94.41% 98.95%
CHEMBL2056 P21728 Dopamine D1 receptor 93.20% 91.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.88% 86.33%
CHEMBL3192 Q9BY41 Histone deacetylase 8 91.97% 93.99%
CHEMBL240 Q12809 HERG 90.93% 89.76%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 90.06% 96.86%
CHEMBL217 P14416 Dopamine D2 receptor 89.47% 95.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.34% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.25% 91.11%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.67% 92.62%
CHEMBL261 P00915 Carbonic anhydrase I 87.45% 96.76%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 87.19% 100.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 87.05% 89.62%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.67% 95.89%
CHEMBL5203 P33316 dUTP pyrophosphatase 86.21% 99.18%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 86.17% 82.67%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.00% 97.14%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 85.57% 94.03%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 85.43% 93.40%
CHEMBL2535 P11166 Glucose transporter 85.30% 98.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.90% 94.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 84.40% 82.38%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.08% 85.14%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 82.99% 95.78%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.75% 100.00%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 82.29% 90.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.95% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.54% 89.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.12% 94.45%

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.
Duguetia eximia

Cross-Links

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PubChem 44447994
LOTUS LTS0027418
wikiData Q104197389