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[10-Hydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylbut-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 1f0c5a03-fb36-4ead-b05c-655a5aec4ac4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives
IUPAC Name [10-hydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylbut-2-enoate
SMILES (Canonical) CC=C(C)C(=O)OC1C2C(C(C(CCCC(C1=O)C)(C)O)OC(=O)C(C)C)OC(=O)C2=C
SMILES (Isomeric) CC=C(C)C(=O)OC1C2C(C(C(CCCC(C1=O)C)(C)O)OC(=O)C(C)C)OC(=O)C2=C
InChI InChI=1S/C24H34O8/c1-8-13(4)22(27)30-18-16-15(6)23(28)31-19(16)20(32-21(26)12(2)3)24(7,29)11-9-10-14(5)17(18)25/h8,12,14,16,18-20,29H,6,9-11H2,1-5,7H3
InChI Key BJQNXQGBVGOSIN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H34O8
Molecular Weight 450.50 g/mol
Exact Mass 450.22536804 g/mol
Topological Polar Surface Area (TPSA) 116.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 2.67
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [10-Hydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-4-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 + 0.9791 97.91%
Caco-2 - 0.6492 64.92%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.6294 62.94%
OATP2B1 inhibitior - 0.8594 85.94%
OATP1B1 inhibitior + 0.8681 86.81%
OATP1B3 inhibitior - 0.2182 21.82%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7821 78.21%
BSEP inhibitior + 0.7772 77.72%
P-glycoprotein inhibitior + 0.7685 76.85%
P-glycoprotein substrate - 0.6826 68.26%
CYP3A4 substrate + 0.6520 65.20%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9119 91.19%
CYP3A4 inhibition - 0.5287 52.87%
CYP2C9 inhibition - 0.6979 69.79%
CYP2C19 inhibition - 0.7216 72.16%
CYP2D6 inhibition - 0.9346 93.46%
CYP1A2 inhibition - 0.5239 52.39%
CYP2C8 inhibition - 0.6333 63.33%
CYP inhibitory promiscuity - 0.9334 93.34%
UGT catelyzed - 0.8000 80.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5373 53.73%
Eye corrosion - 0.9801 98.01%
Eye irritation - 0.8918 89.18%
Skin irritation + 0.5331 53.31%
Skin corrosion - 0.8349 83.49%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5969 59.69%
Micronuclear - 0.7900 79.00%
Hepatotoxicity + 0.6908 69.08%
skin sensitisation - 0.7268 72.68%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.6997 69.97%
Acute Oral Toxicity (c) III 0.4510 45.10%
Estrogen receptor binding + 0.7468 74.68%
Androgen receptor binding + 0.6249 62.49%
Thyroid receptor binding + 0.5319 53.19%
Glucocorticoid receptor binding + 0.7014 70.14%
Aromatase binding + 0.5719 57.19%
PPAR gamma + 0.6708 67.08%
Honey bee toxicity - 0.6600 66.00%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9563 95.63%

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 98.34% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.32% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 94.79% 90.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.29% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.31% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.15% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.69% 86.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.15% 91.07%
CHEMBL340 P08684 Cytochrome P450 3A4 86.64% 91.19%
CHEMBL2581 P07339 Cathepsin D 86.17% 98.95%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 86.01% 95.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.62% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.37% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.20% 89.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.77% 93.03%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 84.56% 85.30%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 82.64% 83.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 81.92% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.76% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.74% 96.47%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.66% 92.94%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.34% 97.14%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.26% 98.75%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.83% 91.24%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.81% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.61% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.24% 95.50%

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.
Carpesium triste

Cross-Links

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PubChem 73307128
LOTUS LTS0133067
wikiData Q104937268