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[(1R,2S,7S,8R,9S,10S,11R,13R,15R,16R,19Z,20S,21R,22R,23R)-21-[(S)-furan-3-yl(2-methylpropanoyloxy)methyl]-9,10-dihydroxy-19-(1-hydroxy-2-methylpropylidene)-8,13,21-trimethyl-23-(2-methylpropanoyloxy)-5,18-dioxo-4,12,14,17,24-pentaoxaoctacyclo[11.10.1.18,11.01,15.02,7.02,11.010,16.015,20]pentacosan-22-yl] 2-methylpropanoate

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 8874456e-c246-4696-99b9-5504be8e7bf4
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
IUPAC Name [(1R,2S,7S,8R,9S,10S,11R,13R,15R,16R,19Z,20S,21R,22R,23R)-21-[(S)-furan-3-yl(2-methylpropanoyloxy)methyl]-9,10-dihydroxy-19-(1-hydroxy-2-methylpropylidene)-8,13,21-trimethyl-23-(2-methylpropanoyloxy)-5,18-dioxo-4,12,14,17,24-pentaoxaoctacyclo[11.10.1.18,11.01,15.02,7.02,11.010,16.015,20]pentacosan-22-yl] 2-methylpropanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H56O17/c1-18(2)26(46)25-27-38(10,28(22-12-13-53-15-22)55-31(47)19(3)4)29(56-32(48)20(5)6)30(57-33(49)21(7)8)44-40-17-54-24(45)14-23(40)37(9)16-41(40)42(52,35(37)51)36(58-34(25)50)43(27,44)60-39(11,59-41)61-44/h12-13,15,18-21,23,27-30,35-36,46,51-52H,14,16-17H2,1-11H3/b26-25-/t23-,27+,28-,29-,30+,35-,36+,37+,38+,39+,40+,41+,42-,43+,44-/m0/s1
InChI Key QAIBFHVFGBNVER-DBLBVEPASA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C44H56O17
Molecular Weight 856.90 g/mol
Exact Mass 856.35175031 g/mol
Topological Polar Surface Area (TPSA) 233.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 3.73
H-Bond Acceptor 17
H-Bond Donor 3
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2S,7S,8R,9S,10S,11R,13R,15R,16R,19Z,20S,21R,22R,23R)-21-[(S)-furan-3-yl(2-methylpropanoyloxy)methyl]-9,10-dihydroxy-19-(1-hydroxy-2-methylpropylidene)-8,13,21-trimethyl-23-(2-methylpropanoyloxy)-5,18-dioxo-4,12,14,17,24-pentaoxaoctacyclo[11.10.1.18,11.01,15.02,7.02,11.010,16.015,20]pentacosan-22-yl] 2-methylpropanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9667 96.67%
Caco-2 - 0.8456 84.56%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.8340 83.40%
OATP2B1 inhibitior - 0.7228 72.28%
OATP1B1 inhibitior + 0.7975 79.75%
OATP1B3 inhibitior + 0.8389 83.89%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9659 96.59%
P-glycoprotein inhibitior + 0.7854 78.54%
P-glycoprotein substrate + 0.6861 68.61%
CYP3A4 substrate + 0.7248 72.48%
CYP2C9 substrate - 0.5880 58.80%
CYP2D6 substrate - 0.8716 87.16%
CYP3A4 inhibition - 0.5827 58.27%
CYP2C9 inhibition - 0.7131 71.31%
CYP2C19 inhibition - 0.7548 75.48%
CYP2D6 inhibition - 0.9193 91.93%
CYP1A2 inhibition - 0.7153 71.53%
CYP2C8 inhibition + 0.7354 73.54%
CYP inhibitory promiscuity - 0.8363 83.63%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5551 55.51%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.8973 89.73%
Skin irritation - 0.6877 68.77%
Skin corrosion - 0.9377 93.77%
Ames mutagenesis + 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6682 66.82%
Micronuclear - 0.5900 59.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.8332 83.32%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity + 0.4648 46.48%
Acute Oral Toxicity (c) III 0.4489 44.89%
Estrogen receptor binding + 0.7745 77.45%
Androgen receptor binding + 0.7740 77.40%
Thyroid receptor binding + 0.6081 60.81%
Glucocorticoid receptor binding + 0.7557 75.57%
Aromatase binding + 0.6844 68.44%
PPAR gamma + 0.7769 77.69%
Honey bee toxicity - 0.6589 65.89%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5800 58.00%
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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.23% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.18% 94.45%
CHEMBL2581 P07339 Cathepsin D 97.13% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.59% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.78% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.51% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 92.29% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.39% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.67% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.23% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 86.68% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.59% 99.23%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.97% 92.62%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 85.10% 94.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.80% 95.89%
CHEMBL5028 O14672 ADAM10 84.51% 97.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.01% 97.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.95% 96.77%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.18% 97.25%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.71% 96.47%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.68% 95.71%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.47% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 81.45% 97.79%

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.
Chukrasia tabularis

Cross-Links

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PubChem 163185823
LOTUS LTS0183053
wikiData Q105217413