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[(1S,2S,4S,5R,8R,9S,10Z,12R)-11-[[(2R,3R,4R,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-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 06db8072-fcb4-4c5e-936d-62a7d9c3b432
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name [(1S,2S,4S,5R,8R,9S,10Z,12R)-11-[[(2R,3R,4R,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-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/C35H48N2O11/c1-20(2)24-10-11-33(4,42)26-15-28(47-29(40)9-8-23-16-37(6)19-36-23)34(5)12-13-35(43-7,48-34)22(14-25(24)26)17-44-32-31(46-21(3)38)30(41)27(39)18-45-32/h8-14,16,19-20,24-28,30-32,39,41-42H,15,17-18H2,1-7H3/b9-8+,22-14-/t24-,25+,26-,27+,28-,30+,31+,32+,33+,34-,35+/m0/s1
InChI Key KGOMYXIKIJGWKS-BCWMLIIYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C35H48N2O11
Molecular Weight 672.80 g/mol
Exact Mass 672.32581035 g/mol
Topological Polar Surface Area (TPSA) 168.00 Ų
XlogP 0.80
Atomic LogP (AlogP) 2.21
H-Bond Acceptor 13
H-Bond Donor 3
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2S,4S,5R,8R,9S,10Z,12R)-11-[[(2R,3R,4R,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-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 + 0.9019 90.19%
Caco-2 - 0.8486 84.86%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Lysosomes 0.3400 34.00%
OATP2B1 inhibitior - 0.8537 85.37%
OATP1B1 inhibitior + 0.8277 82.77%
OATP1B3 inhibitior + 0.9218 92.18%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9661 96.61%
P-glycoprotein inhibitior + 0.7765 77.65%
P-glycoprotein substrate + 0.7293 72.93%
CYP3A4 substrate + 0.7351 73.51%
CYP2C9 substrate - 0.8061 80.61%
CYP2D6 substrate - 0.8882 88.82%
CYP3A4 inhibition - 0.7977 79.77%
CYP2C9 inhibition - 0.8030 80.30%
CYP2C19 inhibition - 0.7780 77.80%
CYP2D6 inhibition - 0.8643 86.43%
CYP1A2 inhibition - 0.6491 64.91%
CYP2C8 inhibition + 0.7496 74.96%
CYP inhibitory promiscuity - 0.8230 82.30%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4617 46.17%
Eye corrosion - 0.9855 98.55%
Eye irritation - 0.9227 92.27%
Skin irritation - 0.7686 76.86%
Skin corrosion - 0.9320 93.20%
Ames mutagenesis + 0.5646 56.46%
Human Ether-a-go-go-Related Gene inhibition + 0.6732 67.32%
Micronuclear + 0.7400 74.00%
Hepatotoxicity + 0.5431 54.31%
skin sensitisation - 0.8422 84.22%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.9196 91.96%
Acute Oral Toxicity (c) III 0.6265 62.65%
Estrogen receptor binding + 0.7805 78.05%
Androgen receptor binding + 0.6911 69.11%
Thyroid receptor binding + 0.6566 65.66%
Glucocorticoid receptor binding + 0.7490 74.90%
Aromatase binding + 0.6038 60.38%
PPAR gamma + 0.7704 77.04%
Honey bee toxicity - 0.6837 68.37%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5655 56.55%
Fish aquatic toxicity + 0.8615 86.15%

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 99.72% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.91% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.81% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 96.29% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.89% 89.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.25% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.82% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.12% 97.25%
CHEMBL4040 P28482 MAP kinase ERK2 92.58% 83.82%
CHEMBL1937 Q92769 Histone deacetylase 2 92.47% 94.75%
CHEMBL2581 P07339 Cathepsin D 91.75% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.40% 95.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 91.32% 91.07%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.22% 94.00%
CHEMBL4208 P20618 Proteasome component C5 89.42% 90.00%
CHEMBL325 Q13547 Histone deacetylase 1 89.07% 95.92%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.13% 92.62%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 87.34% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.22% 96.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.81% 97.21%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.80% 93.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.47% 95.89%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 84.99% 95.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.26% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.35% 82.69%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.24% 95.71%

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 162886627
LOTUS LTS0224731
wikiData Q105140883