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Ergophilone 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 8012241c-5884-4489-b213-4d8e1ef25105
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (E)-3-[(1'R,2'R,5R,5'S,7R,9'R,14'R,15'R)-7-(2,4-dihydroxy-6-methylbenzoyl)oxy-14'-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5'-hydroxy-2',7,15'-trimethyl-6,8-dioxospiro[1H-isochromene-5,10'-pentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-7,18-diene]-3-yl]prop-2-enoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C50H60O10/c1-25(2)26(3)9-10-27(4)36-18-29-23-50(38-20-30-19-31(51)13-15-47(30,6)35-14-16-48(36,7)43(29)42(35)38)37-22-33(11-12-40(54)55)59-24-34(37)44(56)49(8,46(50)58)60-45(57)41-28(5)17-32(52)21-39(41)53/h9-12,17,20-22,25-27,29,31,35-36,38,51-53H,13-16,18-19,23-24H2,1-8H3,(H,54,55)/b10-9+,12-11+/t26-,27+,29?,31-,35-,36+,38+,47-,48+,49-,50-/m0/s1
InChI Key SJCLLYRWNLKFEU-ABUJYTIISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C50H60O10
Molecular Weight 821.00 g/mol
Exact Mass 820.41864811 g/mol
Topological Polar Surface Area (TPSA) 168.00 Ų
XlogP 8.10
Atomic LogP (AlogP) 8.66
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Ergophilone A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9855 98.55%
Caco-2 - 0.8488 84.88%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.8223 82.23%
OATP2B1 inhibitior - 0.8560 85.60%
OATP1B1 inhibitior + 0.7952 79.52%
OATP1B3 inhibitior + 0.8641 86.41%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7933 79.33%
BSEP inhibitior + 0.9883 98.83%
P-glycoprotein inhibitior + 0.7938 79.38%
P-glycoprotein substrate + 0.7498 74.98%
CYP3A4 substrate + 0.7461 74.61%
CYP2C9 substrate - 0.8082 80.82%
CYP2D6 substrate - 0.8832 88.32%
CYP3A4 inhibition - 0.7616 76.16%
CYP2C9 inhibition - 0.6220 62.20%
CYP2C19 inhibition - 0.8019 80.19%
CYP2D6 inhibition - 0.8823 88.23%
CYP1A2 inhibition + 0.5749 57.49%
CYP2C8 inhibition + 0.8392 83.92%
CYP inhibitory promiscuity - 0.8661 86.61%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6628 66.28%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9131 91.31%
Skin irritation - 0.6539 65.39%
Skin corrosion - 0.9406 94.06%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6664 66.64%
Micronuclear - 0.7100 71.00%
Hepatotoxicity + 0.6357 63.57%
skin sensitisation - 0.8480 84.80%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.7419 74.19%
Acute Oral Toxicity (c) I 0.3957 39.57%
Estrogen receptor binding + 0.8390 83.90%
Androgen receptor binding + 0.7791 77.91%
Thyroid receptor binding + 0.6039 60.39%
Glucocorticoid receptor binding + 0.8157 81.57%
Aromatase binding + 0.6464 64.64%
PPAR gamma + 0.8131 81.31%
Honey bee toxicity - 0.6019 60.19%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6900 69.00%
Fish aquatic toxicity + 0.9960 99.60%

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 99.28% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.41% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.11% 89.00%
CHEMBL2581 P07339 Cathepsin D 95.05% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.54% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.37% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.43% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.41% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.05% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.89% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 91.43% 91.07%
CHEMBL226 P30542 Adenosine A1 receptor 91.34% 95.93%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 91.27% 96.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.81% 99.15%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.72% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.28% 96.47%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.27% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.57% 97.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.96% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.11% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.67% 99.17%
CHEMBL5255 O00206 Toll-like receptor 4 82.17% 92.50%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 82.10% 90.24%
CHEMBL221 P23219 Cyclooxygenase-1 81.76% 90.17%
CHEMBL236 P41143 Delta opioid receptor 81.28% 99.35%
CHEMBL340 P08684 Cytochrome P450 3A4 81.02% 91.19%
CHEMBL206 P03372 Estrogen receptor alpha 80.84% 97.64%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.66% 95.50%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.28% 94.80%
CHEMBL1937 Q92769 Histone deacetylase 2 80.05% 94.75%

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 139584222
LOTUS LTS0089446
wikiData Q77281153