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Olvanil

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 a5a86c4b-d55d-4c86-ae1e-861a053eabde
Taxonomy Benzenoids > Phenols > Methoxyphenols
IUPAC Name (Z)-N-[(4-hydroxy-3-methoxyphenyl)methyl]octadec-9-enamide
SMILES (Canonical) CCCCCCCCC=CCCCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC
SMILES (Isomeric) CCCCCCCC/C=C\CCCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC
InChI InChI=1S/C26H43NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(29)27-22-23-19-20-24(28)25(21-23)30-2/h10-11,19-21,28H,3-9,12-18,22H2,1-2H3,(H,27,29)/b11-10-
InChI Key OPZKBPQVWDSATI-KHPPLWFESA-N
Popularity 173 references in papers

Physical and Chemical Properties

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Molecular Formula C26H43NO3
Molecular Weight 417.60 g/mol
Exact Mass 417.32429423 g/mol
Topological Polar Surface Area (TPSA) 58.60 Ų
XlogP 8.10
Atomic LogP (AlogP) 7.05
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 18

Synonyms

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58493-49-5
N-Vanillyloleamide
(Z)-N-[(4-hydroxy-3-methoxyphenyl)methyl]octadec-9-enamide
Olvanilo
Olvanilum
TCMDC-124289
NE-19550
Olvanilum [Latin]
Olvanilo [Spanish]
NE 19550
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Olvanil

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9961 99.61%
Caco-2 - 0.7253 72.53%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.8878 88.78%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8449 84.49%
OATP1B3 inhibitior + 0.9354 93.54%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior + 0.8000 80.00%
BSEP inhibitior + 0.8588 85.88%
P-glycoprotein inhibitior - 0.4544 45.44%
P-glycoprotein substrate - 0.6581 65.81%
CYP3A4 substrate + 0.5453 54.53%
CYP2C9 substrate - 0.5801 58.01%
CYP2D6 substrate - 0.7800 78.00%
CYP3A4 inhibition + 0.8279 82.79%
CYP2C9 inhibition - 0.5089 50.89%
CYP2C19 inhibition - 0.7215 72.15%
CYP2D6 inhibition + 0.8932 89.32%
CYP1A2 inhibition + 0.9483 94.83%
CYP2C8 inhibition + 0.8979 89.79%
CYP inhibitory promiscuity - 0.7440 74.40%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7843 78.43%
Carcinogenicity (trinary) Non-required 0.7127 71.27%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.8411 84.11%
Skin irritation - 0.5949 59.49%
Skin corrosion - 0.9492 94.92%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7763 77.63%
Micronuclear - 0.6200 62.00%
Hepatotoxicity - 0.8165 81.65%
skin sensitisation - 0.8499 84.99%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.8779 87.79%
Acute Oral Toxicity (c) III 0.6302 63.02%
Estrogen receptor binding + 0.7608 76.08%
Androgen receptor binding - 0.5949 59.49%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding - 0.4741 47.41%
Aromatase binding - 0.7021 70.21%
PPAR gamma - 0.5384 53.84%
Honey bee toxicity - 0.9532 95.32%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.8478 84.78%
Fish aquatic toxicity + 0.9056 90.56%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 25118.9 nM
 Potency
 via CMAUP
CHEMBL4096 P04637 Cellular tumor antigen p53 31622.8 nM
31622.8 nM
 Potency
Potency
 via CMAUP
via CMAUP
CHEMBL3356 P05177 Cytochrome P450 1A2 19952.62 nM
 AC50
 via CMAUP
CHEMBL289 P10635 Cytochrome P450 2D6 3162.28 nM
 AC50
 via CMAUP
CHEMBL340 P08684 Cytochrome P450 3A4 10000 nM
10000 nM
 Potency
Potency
 via CMAUP
via CMAUP
CHEMBL1293224 P10636 Microtubule-associated protein tau 3548.1 nM
15848.9 nM
 Potency
Potency
 via CMAUP
via CMAUP
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 1648.2 nM
13091.8 nM
 Potency
Potency
 via CMAUP
via CMAUP
CHEMBL4794 Q8NER1 Vanilloid receptor 0.5012 nM
 EC50
 PMID: 12166946

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3060 Q9Y345 Glycine transporter 2 99.61% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.41% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.88% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.47% 96.09%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 96.32% 92.08%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 92.45% 97.29%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.07% 94.45%
CHEMBL1255126 O15151 Protein Mdm4 92.00% 90.20%
CHEMBL2535 P11166 Glucose transporter 90.60% 98.75%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 89.22% 98.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.91% 95.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.94% 96.95%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.27% 95.50%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 84.27% 96.67%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.84% 96.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.18% 92.88%
CHEMBL1781 P11387 DNA topoisomerase I 81.83% 97.00%
CHEMBL4208 P20618 Proteasome component C5 81.81% 90.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 81.51% 95.17%
CHEMBL3401 O75469 Pregnane X receptor 81.25% 94.73%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.89% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.69% 86.33%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.65% 97.21%

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.
Capsicum annuum

Cross-Links

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PubChem 5311093
NPASS NPC6854
ChEMBL CHEMBL76903