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Elaeocarpenine

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 46eabc39-341c-4787-89c9-f3c8fe8b8f4a
Taxonomy Benzenoids > Phenols > Cresols > Meta cresols
IUPAC Name [(8aR)-1,2,3,5,6,8a-hexahydroindolizin-8-yl]-(2-hydroxy-6-methylphenyl)methanone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C16H19NO2/c1-11-5-2-8-14(18)15(11)16(19)12-6-3-9-17-10-4-7-13(12)17/h2,5-6,8,13,18H,3-4,7,9-10H2,1H3/t13-/m1/s1
InChI Key KNSLYJICIDVPEX-CYBMUJFWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C16H19NO2
Molecular Weight 257.33 g/mol
Exact Mass 257.141578849 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 3.10
Atomic LogP (AlogP) 2.68
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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((8aR)-1,2,3,5,6,8a-hexahydroindolizin-8-yl)-(2-hydroxy-6-methylphenyl)methanone
[(8aR)-1,2,3,5,6,8a-hexahydroindolizin-8-yl]-(2-hydroxy-6-methylphenyl)methanone
RefChem:136421
942293-11-0
CHEMBL608815

2D Structure

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2D Structure of Elaeocarpenine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.8748 87.48%
Blood Brain Barrier + 0.8374 83.74%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.8547 85.47%
OATP2B1 inhibitior - 0.8596 85.96%
OATP1B1 inhibitior + 0.9497 94.97%
OATP1B3 inhibitior + 0.9540 95.40%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior + 0.6750 67.50%
BSEP inhibitior - 0.6484 64.84%
P-glycoprotein inhibitior - 0.9261 92.61%
P-glycoprotein substrate - 0.7111 71.11%
CYP3A4 substrate + 0.5219 52.19%
CYP2C9 substrate - 0.6023 60.23%
CYP2D6 substrate - 0.6844 68.44%
CYP3A4 inhibition - 0.7810 78.10%
CYP2C9 inhibition - 0.8234 82.34%
CYP2C19 inhibition - 0.7740 77.40%
CYP2D6 inhibition + 0.6177 61.77%
CYP1A2 inhibition + 0.7703 77.03%
CYP2C8 inhibition - 0.6667 66.67%
CYP inhibitory promiscuity - 0.5359 53.59%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5266 52.66%
Eye corrosion - 0.9850 98.50%
Eye irritation - 0.8787 87.87%
Skin irritation - 0.7431 74.31%
Skin corrosion - 0.9280 92.80%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6659 66.59%
Micronuclear + 0.5700 57.00%
Hepatotoxicity + 0.6125 61.25%
skin sensitisation - 0.7999 79.99%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity + 0.5232 52.32%
Acute Oral Toxicity (c) II 0.4563 45.63%
Estrogen receptor binding - 0.6819 68.19%
Androgen receptor binding - 0.5000 50.00%
Thyroid receptor binding - 0.5725 57.25%
Glucocorticoid receptor binding + 0.5824 58.24%
Aromatase binding - 0.7953 79.53%
PPAR gamma + 0.5322 53.22%
Honey bee toxicity - 0.9725 97.25%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6251 62.51%
Fish aquatic toxicity + 0.8113 81.13%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL236 P41143 Delta opioid receptor 2740 nM
 IC50
 PMID: 10924160
CHEMBL233 P35372 Mu opioid receptor 18000 nM
 Ki
 PMID: 22439863

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 96.65% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.98% 95.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 95.86% 93.03%
CHEMBL217 P14416 Dopamine D2 receptor 90.87% 95.62%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.44% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.34% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.51% 95.89%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 85.06% 93.65%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.14% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.41% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.35% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.66% 89.00%
CHEMBL5028 O14672 ADAM10 80.43% 97.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.17% 93.56%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 80.12% 96.00%

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.
Elaeocarpus fuscoides

Cross-Links

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PubChem 16747727
NPASS NPC297322
ChEMBL CHEMBL608815
LOTUS LTS0117836
wikiData Q105143541