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[(1S,2S,4R,5R,8S,9S,10Z,12R)-11-(acetyloxymethyl)-5-hydroxy-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-6,10,13-trien-2-yl] (E)-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 cdf455e1-7201-4a54-b041-ebab5fec7503
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name [(1S,2S,4R,5R,8S,9S,10Z,12R)-11-(acetyloxymethyl)-5-hydroxy-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-6,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H40N2O7/c1-19(2)23-10-11-28(4,35)25-15-26(38-27(34)9-8-22-16-32(6)18-31-22)29(5)12-13-30(36-7,39-29)21(14-24(23)25)17-37-20(3)33/h8-14,16,18-19,23-26,35H,15,17H2,1-7H3/b9-8+,21-14-/t23-,24-,25-,26+,28-,29+,30-/m1/s1
InChI Key WIUSFZNUZWLLDZ-FJVVZEKHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H40N2O7
Molecular Weight 540.60 g/mol
Exact Mass 540.28355162 g/mol
Topological Polar Surface Area (TPSA) 109.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 3.75
H-Bond Acceptor 9
H-Bond Donor 1
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2S,4R,5R,8S,9S,10Z,12R)-11-(acetyloxymethyl)-5-hydroxy-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-6,10,13-trien-2-yl] (E)-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 + 0.9598 95.98%
Caco-2 - 0.7438 74.38%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.3556 35.56%
OATP2B1 inhibitior - 0.8578 85.78%
OATP1B1 inhibitior + 0.8480 84.80%
OATP1B3 inhibitior + 0.9025 90.25%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9911 99.11%
P-glycoprotein inhibitior + 0.8260 82.60%
P-glycoprotein substrate + 0.6215 62.15%
CYP3A4 substrate + 0.7112 71.12%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8980 89.80%
CYP3A4 inhibition - 0.5969 59.69%
CYP2C9 inhibition - 0.7229 72.29%
CYP2C19 inhibition - 0.7093 70.93%
CYP2D6 inhibition - 0.8712 87.12%
CYP1A2 inhibition - 0.6040 60.40%
CYP2C8 inhibition + 0.7087 70.87%
CYP inhibitory promiscuity - 0.6841 68.41%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.4536 45.36%
Eye corrosion - 0.9854 98.54%
Eye irritation - 0.9337 93.37%
Skin irritation - 0.7681 76.81%
Skin corrosion - 0.9280 92.80%
Ames mutagenesis + 0.5846 58.46%
Human Ether-a-go-go-Related Gene inhibition + 0.6648 66.48%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.8426 84.26%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.7769 77.69%
Acute Oral Toxicity (c) III 0.6233 62.33%
Estrogen receptor binding + 0.8129 81.29%
Androgen receptor binding + 0.6796 67.96%
Thyroid receptor binding + 0.7294 72.94%
Glucocorticoid receptor binding + 0.7910 79.10%
Aromatase binding + 0.6114 61.14%
PPAR gamma + 0.7280 72.80%
Honey bee toxicity - 0.7133 71.33%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5045 50.45%
Fish aquatic toxicity + 0.8376 83.76%

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 99.56% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.69% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.25% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.81% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.53% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.52% 89.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.08% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 91.97% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.82% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.56% 96.77%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.47% 94.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.55% 91.07%
CHEMBL4208 P20618 Proteasome component C5 87.52% 90.00%
CHEMBL2581 P07339 Cathepsin D 86.52% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.52% 92.62%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.91% 93.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.21% 96.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.26% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.25% 99.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.22% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.04% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.64% 97.09%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.23% 100.00%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 80.17% 95.71%

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.
There are no matching plants.

Cross-Links

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PubChem 21775673
LOTUS LTS0203398
wikiData Q105306537