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Wedelialactone A

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 21607707-1853-4ac3-9110-86acb7a10231
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives
IUPAC Name [(3aR,4R,4aS,5R,8R,8aR,9S,9aR)-5,8-dihydroxy-5,8a-dimethyl-3-methylidene-4-(2-methylpropanoyloxy)-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-9-yl] (E)-2-methylbut-2-enoate
SMILES (Canonical) CC=C(C)C(=O)OC1C2C(C(C3C1(C(CCC3(C)O)O)C)OC(=O)C(C)C)C(=C)C(=O)O2
SMILES (Isomeric) C/C=C(\C)/C(=O)O[C@@H]1[C@H]2[C@@H]([C@H]([C@@H]3[C@@]1([C@@H](CC[C@@]3(C)O)O)C)OC(=O)C(C)C)C(=C)C(=O)O2
InChI InChI=1S/C24H34O8/c1-8-12(4)21(27)32-19-17-15(13(5)22(28)31-17)16(30-20(26)11(2)3)18-23(6,29)10-9-14(25)24(18,19)7/h8,11,14-19,25,29H,5,9-10H2,1-4,6-7H3/b12-8+/t14-,15-,16-,17-,18+,19-,23-,24+/m1/s1
InChI Key RDXQYZATVQTRST-VJTLMBDDSA-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) 119.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 2.07
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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175862-40-5
[(3aR,4R,4aS,5R,8R,8aR,9S,9aR)-5,8-dihydroxy-5,8a-dimethyl-3-methylidene-4-(2-methylpropanoyloxy)-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-9-yl] (E)-2-methylbut-2-enoate
AKOS040762504

2D Structure

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2D Structure of Wedelialactone A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9895 98.95%
Caco-2 - 0.6186 61.86%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6901 69.01%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8715 87.15%
OATP1B3 inhibitior - 0.2417 24.17%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6032 60.32%
BSEP inhibitior - 0.4523 45.23%
P-glycoprotein inhibitior + 0.6617 66.17%
P-glycoprotein substrate - 0.6629 66.29%
CYP3A4 substrate + 0.6611 66.11%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9109 91.09%
CYP3A4 inhibition + 0.5503 55.03%
CYP2C9 inhibition - 0.7761 77.61%
CYP2C19 inhibition - 0.8628 86.28%
CYP2D6 inhibition - 0.9288 92.88%
CYP1A2 inhibition - 0.7689 76.89%
CYP2C8 inhibition - 0.6844 68.44%
CYP inhibitory promiscuity - 0.8895 88.95%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4988 49.88%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9110 91.10%
Skin irritation + 0.5110 51.10%
Skin corrosion - 0.8498 84.98%
Ames mutagenesis - 0.5678 56.78%
Human Ether-a-go-go-Related Gene inhibition - 0.3982 39.82%
Micronuclear - 0.7200 72.00%
Hepatotoxicity + 0.7283 72.83%
skin sensitisation - 0.7072 70.72%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.7463 74.63%
Acute Oral Toxicity (c) I 0.3676 36.76%
Estrogen receptor binding + 0.7808 78.08%
Androgen receptor binding + 0.6368 63.68%
Thyroid receptor binding + 0.5764 57.64%
Glucocorticoid receptor binding + 0.6889 68.89%
Aromatase binding + 0.5700 57.00%
PPAR gamma + 0.6983 69.83%
Honey bee toxicity - 0.6454 64.54%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9857 98.57%

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 98.30% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.13% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.86% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 96.96% 90.17%
CHEMBL2581 P07339 Cathepsin D 90.97% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.69% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.37% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 88.27% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.87% 95.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.45% 91.07%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.14% 91.24%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 86.92% 85.30%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.44% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.40% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.48% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.09% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.95% 92.62%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.35% 96.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.35% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.97% 86.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.96% 95.50%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.45% 93.03%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.20% 96.47%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 81.20% 83.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.39% 95.71%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.03% 92.88%

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 10321521
LOTUS LTS0116151
wikiData Q105234531