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[11-[(3-Acetyloxy-4,5-dihydroxyoxan-2-yl)oxymethyl]-12-hydroxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] 3-(1-methylimidazol-4-yl)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 282cf2e6-4599-4a95-9622-bdddc91e04b0
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name [11-[(3-acetyloxy-4,5-dihydroxyoxan-2-yl)oxymethyl]-12-hydroxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] 3-(1-methylimidazol-4-yl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H46N2O10/c1-19(2)24-9-7-20(3)25-14-28(45-29(39)10-8-23-15-36(6)18-35-23)33(5)11-12-34(41,46-33)22(13-26(24)25)16-42-32-31(44-21(4)37)30(40)27(38)17-43-32/h7-8,10-13,15,18-19,24-28,30-32,38,40-41H,9,14,16-17H2,1-6H3
InChI Key WRPLJTYNAMMOEE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H46N2O10
Molecular Weight 642.70 g/mol
Exact Mass 642.31524567 g/mol
Topological Polar Surface Area (TPSA) 159.00 Ų
XlogP 1.10
Atomic LogP (AlogP) 2.59
H-Bond Acceptor 12
H-Bond Donor 3
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [11-[(3-Acetyloxy-4,5-dihydroxyoxan-2-yl)oxymethyl]-12-hydroxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] 3-(1-methylimidazol-4-yl)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 + 0.9247 92.47%
Caco-2 - 0.8472 84.72%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.3531 35.31%
OATP2B1 inhibitior - 0.8563 85.63%
OATP1B1 inhibitior + 0.8314 83.14%
OATP1B3 inhibitior + 0.9245 92.45%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9302 93.02%
P-glycoprotein inhibitior + 0.7697 76.97%
P-glycoprotein substrate + 0.7358 73.58%
CYP3A4 substrate + 0.7340 73.40%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8799 87.99%
CYP3A4 inhibition - 0.8469 84.69%
CYP2C9 inhibition - 0.8063 80.63%
CYP2C19 inhibition - 0.7642 76.42%
CYP2D6 inhibition - 0.8621 86.21%
CYP1A2 inhibition - 0.6507 65.07%
CYP2C8 inhibition + 0.7413 74.13%
CYP inhibitory promiscuity - 0.8176 81.76%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4660 46.60%
Eye corrosion - 0.9854 98.54%
Eye irritation - 0.9299 92.99%
Skin irritation - 0.7715 77.15%
Skin corrosion - 0.9337 93.37%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6581 65.81%
Micronuclear + 0.8000 80.00%
Hepatotoxicity - 0.5246 52.46%
skin sensitisation - 0.8415 84.15%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.8976 89.76%
Acute Oral Toxicity (c) III 0.6265 62.65%
Estrogen receptor binding + 0.7810 78.10%
Androgen receptor binding + 0.6829 68.29%
Thyroid receptor binding + 0.6377 63.77%
Glucocorticoid receptor binding + 0.7602 76.02%
Aromatase binding + 0.5999 59.99%
PPAR gamma + 0.7616 76.16%
Honey bee toxicity - 0.7156 71.56%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.8563 85.63%

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 99.46% 96.09%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 97.13% 97.21%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.93% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.34% 89.00%
CHEMBL2581 P07339 Cathepsin D 93.94% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.87% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.87% 96.77%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.24% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.56% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.08% 95.56%
CHEMBL4208 P20618 Proteasome component C5 91.02% 90.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.39% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 90.23% 94.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.58% 94.00%
CHEMBL325 Q13547 Histone deacetylase 1 88.88% 95.92%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.90% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.82% 97.09%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 87.71% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.54% 96.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.43% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.76% 91.07%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.31% 95.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.01% 92.62%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.57% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 82.56% 94.73%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.97% 93.00%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 81.82% 99.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.72% 93.56%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 80.33% 93.10%

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 73836859
LOTUS LTS0240058
wikiData Q105311497