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[(1R,2R,10S,11R,13S,14R,15S)-14-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

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 b75f98bd-d45d-4b0a-bc9f-1790a5fcbfd6
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name [(1R,2R,10S,11R,13S,14R,15S)-14-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILES (Canonical) CC1CC23C4CCCN2CCCC3C(CC4C1O)OC(=O)C=CC5=CC(=C(C=C5)O)OC
SMILES (Isomeric) C[C@H]1C[C@]23[C@@H]4CCCN2CCC[C@@H]3[C@@H](C[C@@H]4[C@@H]1O)OC(=O)/C=C/C5=CC(=C(C=C5)O)OC
InChI InChI=1S/C26H35NO5/c1-16-15-26-19-5-3-11-27(26)12-4-6-20(26)22(14-18(19)25(16)30)32-24(29)10-8-17-7-9-21(28)23(13-17)31-2/h7-10,13,16,18-20,22,25,28,30H,3-6,11-12,14-15H2,1-2H3/b10-8+/t16-,18-,19+,20+,22+,25+,26+/m0/s1
InChI Key PEMHEVYOMFCFQG-ZGBONSSDSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C26H35NO5
Molecular Weight 441.60 g/mol
Exact Mass 441.25152322 g/mol
Topological Polar Surface Area (TPSA) 79.20 Ų
XlogP 4.00
Atomic LogP (AlogP) 3.61
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2R,10S,11R,13S,14R,15S)-14-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8430 84.30%
Caco-2 - 0.7289 72.89%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.7780 77.80%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9206 92.06%
OATP1B3 inhibitior + 0.9293 92.93%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.7806 78.06%
P-glycoprotein inhibitior + 0.5966 59.66%
P-glycoprotein substrate - 0.5290 52.90%
CYP3A4 substrate + 0.6894 68.94%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7156 71.56%
CYP3A4 inhibition - 0.8468 84.68%
CYP2C9 inhibition - 0.8780 87.80%
CYP2C19 inhibition - 0.6999 69.99%
CYP2D6 inhibition - 0.5546 55.46%
CYP1A2 inhibition - 0.7086 70.86%
CYP2C8 inhibition + 0.7394 73.94%
CYP inhibitory promiscuity - 0.9159 91.59%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5603 56.03%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9688 96.88%
Skin irritation - 0.7508 75.08%
Skin corrosion - 0.9419 94.19%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6845 68.45%
Micronuclear + 0.5300 53.00%
Hepatotoxicity - 0.5856 58.56%
skin sensitisation - 0.8581 85.81%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.9771 97.71%
Acute Oral Toxicity (c) III 0.6479 64.79%
Estrogen receptor binding + 0.7917 79.17%
Androgen receptor binding + 0.7195 71.95%
Thyroid receptor binding + 0.5764 57.64%
Glucocorticoid receptor binding + 0.6892 68.92%
Aromatase binding + 0.6304 63.04%
PPAR gamma + 0.5309 53.09%
Honey bee toxicity - 0.8165 81.65%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5545 55.45%
Fish aquatic toxicity + 0.8544 85.44%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.87% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.38% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.84% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.68% 95.56%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 95.01% 89.62%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.01% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.24% 89.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.50% 92.94%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.11% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.39% 97.09%
CHEMBL2535 P11166 Glucose transporter 89.21% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.58% 95.89%
CHEMBL4208 P20618 Proteasome component C5 87.51% 90.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.44% 91.03%
CHEMBL1951 P21397 Monoamine oxidase A 87.01% 91.49%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.86% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.46% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 82.84% 91.19%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 82.71% 94.08%
CHEMBL2581 P07339 Cathepsin D 82.70% 98.95%
CHEMBL3788 O00444 Serine/threonine-protein kinase PLK4 82.48% 83.65%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 82.23% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.62% 91.07%
CHEMBL3194 P02766 Transthyretin 80.40% 90.71%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.22% 90.24%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.10% 97.14%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 11430628
LOTUS LTS0004990
wikiData Q105207182