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YM-202204

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 1029883b-ec43-418e-90b1-e22b1747a4c8
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
IUPAC Name 6-[(4E,6E,12E,14E)-3,9-dihydroxy-6,8,10,14,16,18-hexamethylicosa-4,6,12,14-tetraen-2-yl]-3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H58O9/c1-9-21(2)15-24(5)16-22(3)11-10-12-25(6)34(42)26(7)17-23(4)13-14-29(39)27(8)32-19-30(40)33(37(44)46-32)36-35(43)31(41)18-28(20-38)45-36/h10-11,13-14,16-17,19,21,24-29,31,34-36,38-43H,9,12,15,18,20H2,1-8H3/b11-10+,14-13+,22-16+,23-17+
InChI Key YGLKXOYPYOHGNS-YKCFUFIQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C37H58O9
Molecular Weight 646.80 g/mol
Exact Mass 646.40808342 g/mol
Topological Polar Surface Area (TPSA) 157.00 Ų
XlogP 5.90
Atomic LogP (AlogP) 5.45
H-Bond Acceptor 9
H-Bond Donor 6
Rotatable Bonds 16

Synonyms

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6-((4E,6E,12E,14E)-3,9-dihydroxy-6,8,10,14,16,18-hexamethylicosa-4,6,12,14-tetraen-2-yl)-3-(3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)-4-hydroxypyran-2-one
6-[(4E,6E,12E,14E)-3,9-dihydroxy-6,8,10,14,16,18-hexamethylicosa-4,6,12,14-tetraen-2-yl]-3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one
RefChem:195681
CHEMBL5271099
SCHEMBL30543506
CHEBI:215980
6'-(2,8-Dihydroxy-1,5,7,9,13,15,17-heptamethyl-nonadeca-3,5,11,13-tetraenyl)-3,4,4'-trihydroxy-6-hydroxymethyl-3,4,5,6-tetrahydro-2H-[2,3']bipyranyl-2'-one
6-[(3E,5E,11E,13E)-2,8-dihydroxy-1,5,7,9,13,15,17-heptamethyl-nonadeca-3,5,11,13-tetraenyl]-3-[3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-4-hydroxy-pyran-2-one

2D Structure

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2D Structure of YM-202204

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9327 93.27%
Caco-2 - 0.8553 85.53%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7401 74.01%
OATP2B1 inhibitior - 0.7105 71.05%
OATP1B1 inhibitior + 0.8137 81.37%
OATP1B3 inhibitior + 0.9164 91.64%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8739 87.39%
P-glycoprotein inhibitior + 0.7185 71.85%
P-glycoprotein substrate + 0.6454 64.54%
CYP3A4 substrate + 0.6679 66.79%
CYP2C9 substrate + 0.6345 63.45%
CYP2D6 substrate - 0.8600 86.00%
CYP3A4 inhibition - 0.8167 81.67%
CYP2C9 inhibition - 0.7156 71.56%
CYP2C19 inhibition - 0.7316 73.16%
CYP2D6 inhibition - 0.9163 91.63%
CYP1A2 inhibition - 0.7208 72.08%
CYP2C8 inhibition + 0.6654 66.54%
CYP inhibitory promiscuity - 0.7666 76.66%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6798 67.98%
Eye corrosion - 0.9920 99.20%
Eye irritation - 0.9161 91.61%
Skin irritation - 0.7607 76.07%
Skin corrosion - 0.9444 94.44%
Ames mutagenesis - 0.5824 58.24%
Human Ether-a-go-go-Related Gene inhibition - 0.4108 41.08%
Micronuclear - 0.6541 65.41%
Hepatotoxicity + 0.5427 54.27%
skin sensitisation - 0.8050 80.50%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.8587 85.87%
Acute Oral Toxicity (c) III 0.5879 58.79%
Estrogen receptor binding + 0.7824 78.24%
Androgen receptor binding + 0.6629 66.29%
Thyroid receptor binding + 0.5472 54.72%
Glucocorticoid receptor binding + 0.7162 71.62%
Aromatase binding + 0.5905 59.05%
PPAR gamma + 0.7000 70.00%
Honey bee toxicity - 0.7636 76.36%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.8100 81.00%
Fish aquatic toxicity + 0.9746 97.46%

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 99.36% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 98.87% 83.82%
CHEMBL2581 P07339 Cathepsin D 97.22% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.75% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.25% 89.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.99% 90.71%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.96% 91.07%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.82% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 89.64% 94.73%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 88.61% 89.34%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.27% 96.61%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.85% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.75% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.35% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.90% 99.23%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.28% 96.95%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 83.95% 90.93%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.37% 93.56%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 82.36% 88.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.50% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.37% 95.89%
CHEMBL3192 Q9BY41 Histone deacetylase 8 81.17% 93.99%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 81.09% 93.10%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.65% 85.14%
CHEMBL1951 P21397 Monoamine oxidase A 80.57% 91.49%

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 54676070
LOTUS LTS0049022
wikiData Q105348140