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Ergophilone B

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 e34ef406-ae37-4d6d-b947-51841e847d86
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1R,2R,5S,9S,10R,11R,12R,14R,15R)-10-[(7R)-7-(2,4-dihydroxy-6-methylbenzoyl)oxy-7-methyl-6,8-dioxoisochromen-3-yl]-14-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-2,15-dimethylpentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-7,18-diene-11-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C49H58O10/c1-23(2)24(3)9-10-25(4)35-21-32-42(45(55)56)41(31-19-28-18-29(50)11-13-47(28,6)34-12-14-48(35,7)43(32)40(31)34)37-16-27-17-38(53)49(8,44(54)33(27)22-58-37)59-46(57)39-26(5)15-30(51)20-36(39)52/h9-10,15-17,19-20,22-25,29,31-32,34-35,41-42,50-52H,11-14,18,21H2,1-8H3,(H,55,56)/b10-9+/t24-,25+,29-,31+,32+,34-,35+,41-,42+,47-,48+,49+/m0/s1
InChI Key ODAAVVLSJCNFIV-RDQDZTDASA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C49H58O10
Molecular Weight 807.00 g/mol
Exact Mass 806.40299804 g/mol
Topological Polar Surface Area (TPSA) 168.00 Ų
XlogP 7.80
Atomic LogP (AlogP) 8.47
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 B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9833 98.33%
Caco-2 - 0.8583 85.83%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.7784 77.84%
OATP2B1 inhibitior - 0.8566 85.66%
OATP1B1 inhibitior + 0.7598 75.98%
OATP1B3 inhibitior - 0.2466 24.66%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8571 85.71%
BSEP inhibitior + 0.9846 98.46%
P-glycoprotein inhibitior + 0.7819 78.19%
P-glycoprotein substrate + 0.7543 75.43%
CYP3A4 substrate + 0.7438 74.38%
CYP2C9 substrate - 0.8090 80.90%
CYP2D6 substrate - 0.8894 88.94%
CYP3A4 inhibition - 0.6534 65.34%
CYP2C9 inhibition - 0.6423 64.23%
CYP2C19 inhibition - 0.7196 71.96%
CYP2D6 inhibition - 0.8907 89.07%
CYP1A2 inhibition - 0.5162 51.62%
CYP2C8 inhibition + 0.8396 83.96%
CYP inhibitory promiscuity - 0.7776 77.76%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6201 62.01%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9132 91.32%
Skin irritation - 0.6197 61.97%
Skin corrosion - 0.9315 93.15%
Ames mutagenesis - 0.5954 59.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7025 70.25%
Micronuclear - 0.6500 65.00%
Hepatotoxicity + 0.5232 52.32%
skin sensitisation - 0.8490 84.90%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.7863 78.63%
Acute Oral Toxicity (c) I 0.7229 72.29%
Estrogen receptor binding + 0.8560 85.60%
Androgen receptor binding + 0.7821 78.21%
Thyroid receptor binding + 0.6128 61.28%
Glucocorticoid receptor binding + 0.8043 80.43%
Aromatase binding + 0.6665 66.65%
PPAR gamma + 0.8050 80.50%
Honey bee toxicity - 0.6283 62.83%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 1.0000 100.00%

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 99.63% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.67% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.99% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.48% 95.56%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 94.47% 95.58%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.87% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.73% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 93.43% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.27% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.79% 86.33%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.66% 99.15%
CHEMBL221 P23219 Cyclooxygenase-1 92.09% 90.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.81% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.97% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.76% 95.89%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 87.30% 94.80%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.63% 95.50%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 86.25% 94.62%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.99% 96.47%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 83.08% 90.24%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 82.81% 94.42%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.79% 97.14%
CHEMBL1929 P47989 Xanthine dehydrogenase 81.92% 96.12%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.43% 85.11%
CHEMBL340 P08684 Cytochrome P450 3A4 81.21% 91.19%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.17% 90.71%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.71% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.21% 95.89%

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 9897269
LOTUS LTS0099431
wikiData Q105189684