(4,9,13-Trimethyl-5-oxo-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradecan-11-yl) 2-methylbutanoate

Details

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Internal ID 01697188-33d2-4307-8156-b0543dc09f38
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives
IUPAC Name (4,9,13-trimethyl-5-oxo-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradecan-11-yl) 2-methylbutanoate
SMILES (Canonical) CCC(C)C(=O)OC1CC2(C3(C1C(CC4C(C3)C(C(=O)O4)C)C)O2)C
SMILES (Isomeric) CCC(C)C(=O)OC1CC2(C3(C1C(CC4C(C3)C(C(=O)O4)C)C)O2)C
InChI InChI=1S/C20H30O5/c1-6-10(2)17(21)24-15-9-19(5)20(25-19)8-13-12(4)18(22)23-14(13)7-11(3)16(15)20/h10-16H,6-9H2,1-5H3
InChI Key ZNGHAWGHVJXQJS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H30O5
Molecular Weight 350.40 g/mol
Exact Mass 350.20932405 g/mol
Topological Polar Surface Area (TPSA) 65.10 Ų
XlogP 3.50
Atomic LogP (AlogP) 3.10
H-Bond Acceptor 5
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4,9,13-Trimethyl-5-oxo-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradecan-11-yl) 2-methylbutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9793 97.93%
Caco-2 + 0.6480 64.80%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5503 55.03%
OATP2B1 inhibitior - 0.8580 85.80%
OATP1B1 inhibitior + 0.8838 88.38%
OATP1B3 inhibitior + 0.9521 95.21%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.6952 69.52%
P-glycoprotein inhibitior - 0.6305 63.05%
P-glycoprotein substrate - 0.5862 58.62%
CYP3A4 substrate + 0.6470 64.70%
CYP2C9 substrate - 0.7958 79.58%
CYP2D6 substrate - 0.8515 85.15%
CYP3A4 inhibition - 0.7111 71.11%
CYP2C9 inhibition - 0.8259 82.59%
CYP2C19 inhibition - 0.7704 77.04%
CYP2D6 inhibition - 0.9477 94.77%
CYP1A2 inhibition - 0.8025 80.25%
CYP2C8 inhibition - 0.7403 74.03%
CYP inhibitory promiscuity - 0.9312 93.12%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6638 66.38%
Eye corrosion - 0.9761 97.61%
Eye irritation - 0.9169 91.69%
Skin irritation - 0.6955 69.55%
Skin corrosion - 0.8696 86.96%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4765 47.65%
Micronuclear - 0.6200 62.00%
Hepatotoxicity + 0.7556 75.56%
skin sensitisation - 0.7902 79.02%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.5778 57.78%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.5689 56.89%
Acute Oral Toxicity (c) III 0.4984 49.84%
Estrogen receptor binding + 0.8399 83.99%
Androgen receptor binding + 0.6959 69.59%
Thyroid receptor binding + 0.6960 69.60%
Glucocorticoid receptor binding + 0.7316 73.16%
Aromatase binding + 0.6653 66.53%
PPAR gamma + 0.6240 62.40%
Honey bee toxicity - 0.7523 75.23%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9794 97.94%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.20% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.19% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.53% 91.11%
CHEMBL1914 P06276 Butyrylcholinesterase 93.67% 95.00%
CHEMBL2996 Q05655 Protein kinase C delta 91.40% 97.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.75% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.72% 94.45%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.01% 96.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.42% 96.77%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.32% 96.47%
CHEMBL2581 P07339 Cathepsin D 87.13% 98.95%
CHEMBL299 P17252 Protein kinase C alpha 86.68% 98.03%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 85.23% 94.80%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 84.87% 95.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.91% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.69% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.65% 95.56%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.44% 89.50%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.82% 96.38%
CHEMBL5255 O00206 Toll-like receptor 4 81.61% 92.50%
CHEMBL340 P08684 Cytochrome P450 3A4 81.40% 91.19%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.30% 96.61%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.79% 95.71%
CHEMBL221 P23219 Cyclooxygenase-1 80.14% 90.17%

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.
Hymenoxys insignis
Hymenoxys richardsonii

Cross-Links

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PubChem 73834610
LOTUS LTS0146029
wikiData Q105380054