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8-[22-Hydroxy-21,40-dimethyl-3-oxo-26-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.010,14]tetraconta-4,6,8,17,27,31,37-heptaen-36-yl]-6-methylnon-7-enoic acid

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 83d360b2-ffae-46ea-ad67-2b75cdecfcc6
Taxonomy Lipids and lipid-like molecules > Saccharolipids
IUPAC Name 8-[22-hydroxy-21,40-dimethyl-3-oxo-26-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.010,14]tetraconta-4,6,8,17,27,31,37-heptaen-36-yl]-6-methylnon-7-enoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C53H76O15/c1-32(17-14-15-23-47(56)57)27-33(2)52-43-26-25-36(63-52)18-10-6-5-7-11-19-37(64-53-51(61)50(60)49(59)46(31-54)68-53)28-38-29-39(55)34(3)40(62-38)21-16-22-41-35(4)44-30-45(65-41)42(66-44)20-12-8-9-13-24-48(58)67-43/h6,8-13,16,19-20,22,24-27,32,34-46,49-55,59-61H,5,7,14-15,17-18,21,23,28-31H2,1-4H3,(H,56,57)
InChI Key OEXOWMADMHIMMQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C53H76O15
Molecular Weight 953.20 g/mol
Exact Mass 952.51842171 g/mol
Topological Polar Surface Area (TPSA) 220.00 Ų
XlogP 6.90
Atomic LogP (AlogP) 5.65
H-Bond Acceptor 14
H-Bond Donor 6
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 8-[22-Hydroxy-21,40-dimethyl-3-oxo-26-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.010,14]tetraconta-4,6,8,17,27,31,37-heptaen-36-yl]-6-methylnon-7-enoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6483 64.83%
Caco-2 - 0.8638 86.38%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7862 78.62%
OATP2B1 inhibitior - 0.7235 72.35%
OATP1B1 inhibitior + 0.7877 78.77%
OATP1B3 inhibitior + 0.9367 93.67%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6532 65.32%
BSEP inhibitior + 0.9846 98.46%
P-glycoprotein inhibitior + 0.7396 73.96%
P-glycoprotein substrate + 0.7391 73.91%
CYP3A4 substrate + 0.7349 73.49%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8920 89.20%
CYP3A4 inhibition - 0.7041 70.41%
CYP2C9 inhibition - 0.8449 84.49%
CYP2C19 inhibition - 0.8813 88.13%
CYP2D6 inhibition - 0.9206 92.06%
CYP1A2 inhibition - 0.8273 82.73%
CYP2C8 inhibition + 0.7460 74.60%
CYP inhibitory promiscuity - 0.9540 95.40%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6891 68.91%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9066 90.66%
Skin irritation - 0.5845 58.45%
Skin corrosion - 0.9469 94.69%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8294 82.94%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.9150 91.50%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.6925 69.25%
Acute Oral Toxicity (c) III 0.4415 44.15%
Estrogen receptor binding + 0.8043 80.43%
Androgen receptor binding + 0.6636 66.36%
Thyroid receptor binding + 0.5669 56.69%
Glucocorticoid receptor binding + 0.6738 67.38%
Aromatase binding - 0.5763 57.63%
PPAR gamma + 0.7441 74.41%
Honey bee toxicity - 0.6443 64.43%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.9642 96.42%

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 97.51% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.38% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.12% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.95% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.91% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.43% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.96% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 89.90% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.73% 93.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.72% 91.07%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.62% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.26% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.08% 96.47%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.93% 89.00%
CHEMBL5255 O00206 Toll-like receptor 4 86.76% 92.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.47% 93.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.36% 99.23%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.23% 96.77%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.16% 95.50%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 84.60% 91.71%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.53% 96.00%
CHEMBL230 P35354 Cyclooxygenase-2 84.36% 89.63%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 83.43% 82.38%
CHEMBL2514 O95665 Neurotensin receptor 2 82.94% 100.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.58% 89.34%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.52% 97.25%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 82.00% 97.86%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.49% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.01% 95.89%

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 162961551
LOTUS LTS0031992
wikiData Q105190654