(11-Hydroxy-13-methoxy-13-methyl-5,9-dimethylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradecan-7-yl) 2-methylbut-2-enoate

Details

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Internal ID b00033a3-8f92-4467-833b-e35aff649f7e
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
IUPAC Name (11-hydroxy-13-methoxy-13-methyl-5,9-dimethylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradecan-7-yl) 2-methylbut-2-enoate
SMILES (Canonical) CC=C(C)C(=O)OC1CC(=C)CC2(CC(C(O2)C3C1C(=C)C(=O)O3)(C)OC)O
SMILES (Isomeric) CC=C(C)C(=O)OC1CC(=C)CC2(CC(C(O2)C3C1C(=C)C(=O)O3)(C)OC)O
InChI InChI=1S/C21H28O7/c1-7-12(3)18(22)26-14-8-11(2)9-21(24)10-20(5,25-6)17(28-21)16-15(14)13(4)19(23)27-16/h7,14-17,24H,2,4,8-10H2,1,3,5-6H3
InChI Key PDFFFCDISRKSLI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C21H28O7
Molecular Weight 392.40 g/mol
Exact Mass 392.18350323 g/mol
Topological Polar Surface Area (TPSA) 91.30 Ų
XlogP 2.00
Atomic LogP (AlogP) 2.19
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (11-Hydroxy-13-methoxy-13-methyl-5,9-dimethylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradecan-7-yl) 2-methylbut-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 + 0.9754 97.54%
Caco-2 - 0.5357 53.57%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.5335 53.35%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8593 85.93%
OATP1B3 inhibitior + 0.8024 80.24%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.6625 66.25%
P-glycoprotein inhibitior - 0.4888 48.88%
P-glycoprotein substrate - 0.6107 61.07%
CYP3A4 substrate + 0.6701 67.01%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8786 87.86%
CYP3A4 inhibition - 0.6322 63.22%
CYP2C9 inhibition - 0.8994 89.94%
CYP2C19 inhibition - 0.8835 88.35%
CYP2D6 inhibition - 0.9519 95.19%
CYP1A2 inhibition - 0.6991 69.91%
CYP2C8 inhibition - 0.6611 66.11%
CYP inhibitory promiscuity - 0.9620 96.20%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.4535 45.35%
Eye corrosion - 0.9820 98.20%
Eye irritation - 0.8781 87.81%
Skin irritation - 0.5571 55.71%
Skin corrosion - 0.9120 91.20%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6529 65.29%
Micronuclear - 0.6300 63.00%
Hepatotoxicity + 0.7203 72.03%
skin sensitisation - 0.7619 76.19%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.9234 92.34%
Acute Oral Toxicity (c) II 0.3725 37.25%
Estrogen receptor binding + 0.7281 72.81%
Androgen receptor binding + 0.6531 65.31%
Thyroid receptor binding + 0.7231 72.31%
Glucocorticoid receptor binding + 0.7190 71.90%
Aromatase binding + 0.6155 61.55%
PPAR gamma + 0.6987 69.87%
Honey bee toxicity - 0.5120 51.20%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9429 94.29%

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 98.45% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.13% 94.45%
CHEMBL1902 P62942 FK506-binding protein 1A 89.56% 97.05%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.77% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.64% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.60% 97.14%
CHEMBL221 P23219 Cyclooxygenase-1 86.27% 90.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.46% 91.07%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.27% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.16% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.04% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 82.81% 91.19%
CHEMBL2581 P07339 Cathepsin D 82.41% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 81.32% 96.09%

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.
Elephantopus mollis

Cross-Links

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PubChem 74322362
LOTUS LTS0126260
wikiData Q105206438