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[11-[(3-Acetyloxy-4,5-dihydroxyoxan-2-yl)oxymethyl]-12-ethoxy-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 355a539d-995f-4bf9-808f-f77e49f4e633
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name [11-[(3-acetyloxy-4,5-dihydroxyoxan-2-yl)oxymethyl]-12-ethoxy-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/C36H50N2O10/c1-8-45-36-14-13-35(6,48-36)30(47-31(41)12-10-25-17-38(7)20-37-25)16-27-22(4)9-11-26(21(2)3)28(27)15-24(36)18-43-34-33(46-23(5)39)32(42)29(40)19-44-34/h9-10,12-15,17,20-21,26-30,32-34,40,42H,8,11,16,18-19H2,1-7H3
InChI Key LSERISPQLQYBTH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H50N2O10
Molecular Weight 670.80 g/mol
Exact Mass 670.34654580 g/mol
Topological Polar Surface Area (TPSA) 148.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 3.63
H-Bond Acceptor 12
H-Bond Donor 2
Rotatable Bonds 10

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-ethoxy-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 + 0.9555 95.55%
Caco-2 - 0.8377 83.77%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Lysosomes 0.3693 36.93%
OATP2B1 inhibitior - 0.7170 71.70%
OATP1B1 inhibitior + 0.8235 82.35%
OATP1B3 inhibitior + 0.9249 92.49%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9731 97.31%
P-glycoprotein inhibitior + 0.8016 80.16%
P-glycoprotein substrate + 0.7650 76.50%
CYP3A4 substrate + 0.7399 73.99%
CYP2C9 substrate - 0.8052 80.52%
CYP2D6 substrate - 0.8863 88.63%
CYP3A4 inhibition - 0.8144 81.44%
CYP2C9 inhibition - 0.7816 78.16%
CYP2C19 inhibition - 0.7534 75.34%
CYP2D6 inhibition - 0.8702 87.02%
CYP1A2 inhibition - 0.6481 64.81%
CYP2C8 inhibition + 0.7676 76.76%
CYP inhibitory promiscuity - 0.7951 79.51%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.4746 47.46%
Eye corrosion - 0.9851 98.51%
Eye irritation - 0.9281 92.81%
Skin irritation - 0.7683 76.83%
Skin corrosion - 0.9316 93.16%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6926 69.26%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.5057 50.57%
skin sensitisation - 0.8428 84.28%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.8699 86.99%
Acute Oral Toxicity (c) III 0.6321 63.21%
Estrogen receptor binding + 0.7806 78.06%
Androgen receptor binding + 0.6922 69.22%
Thyroid receptor binding + 0.6155 61.55%
Glucocorticoid receptor binding + 0.7674 76.74%
Aromatase binding + 0.5990 59.90%
PPAR gamma + 0.7890 78.90%
Honey bee toxicity - 0.6885 68.85%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.8864 88.64%

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 99.57% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.12% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 96.86% 96.77%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 96.50% 97.21%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.38% 89.00%
CHEMBL325 Q13547 Histone deacetylase 1 94.29% 95.92%
CHEMBL1937 Q92769 Histone deacetylase 2 93.74% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.42% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.05% 86.33%
CHEMBL4208 P20618 Proteasome component C5 92.46% 90.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.38% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.08% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.12% 95.89%
CHEMBL2581 P07339 Cathepsin D 88.90% 98.95%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 87.38% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.69% 92.62%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.85% 91.11%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.92% 93.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.50% 97.25%
CHEMBL3401 O75469 Pregnane X receptor 84.28% 94.73%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.11% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.25% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.70% 97.09%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.67% 95.50%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 81.66% 93.10%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 80.44% 99.09%

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 162939141
LOTUS LTS0118432
wikiData Q105156483