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[1,10,21-Triacetyloxy-8-[acetyloxy(furan-3-yl)methyl]-5-ethyl-11,20-dihydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.12,5.03,7.03,11.012,17.012,20]docosan-9-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 95983a43-a183-4d51-85fb-43dc0705c5f6
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
IUPAC Name [1,10,21-triacetyloxy-8-[acetyloxy(furan-3-yl)methyl]-5-ethyl-11,20-dihydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.12,5.03,7.03,11.012,17.012,20]docosan-9-yl] 2-methylpropanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H50O17/c1-10-35-14-25-34(9,27(51-19(4)41)23-11-12-49-15-23)28(54-30(46)18(2)3)29(52-20(5)42)40(48)36-17-50-26(45)13-24(36)33(8)16-37(36,47)39(55-22(7)44,31(33)53-21(6)43)32(56-35)38(25,40)57-35/h11-12,15,18,24-25,27-29,31-32,47-48H,10,13-14,16-17H2,1-9H3
InChI Key KLILUMICSGPZBU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H50O17
Molecular Weight 802.80 g/mol
Exact Mass 802.30480012 g/mol
Topological Polar Surface Area (TPSA) 230.00 Ų
XlogP 1.20
Atomic LogP (AlogP) 2.37
H-Bond Acceptor 17
H-Bond Donor 2
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [1,10,21-Triacetyloxy-8-[acetyloxy(furan-3-yl)methyl]-5-ethyl-11,20-dihydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.12,5.03,7.03,11.012,17.012,20]docosan-9-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 + 0.9438 94.38%
Caco-2 - 0.8439 84.39%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7302 73.02%
OATP2B1 inhibitior - 0.7184 71.84%
OATP1B1 inhibitior + 0.7885 78.85%
OATP1B3 inhibitior + 0.8904 89.04%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8114 81.14%
BSEP inhibitior + 0.9853 98.53%
P-glycoprotein inhibitior + 0.8066 80.66%
P-glycoprotein substrate + 0.7312 73.12%
CYP3A4 substrate + 0.7158 71.58%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8545 85.45%
CYP3A4 inhibition + 0.5000 50.00%
CYP2C9 inhibition - 0.8267 82.67%
CYP2C19 inhibition - 0.8710 87.10%
CYP2D6 inhibition - 0.9483 94.83%
CYP1A2 inhibition - 0.8962 89.62%
CYP2C8 inhibition + 0.6953 69.53%
CYP inhibitory promiscuity - 0.8548 85.48%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6076 60.76%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.8971 89.71%
Skin irritation - 0.7051 70.51%
Skin corrosion - 0.9464 94.64%
Ames mutagenesis + 0.5436 54.36%
Human Ether-a-go-go-Related Gene inhibition + 0.7052 70.52%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.9012 90.12%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.4866 48.66%
Acute Oral Toxicity (c) I 0.4485 44.85%
Estrogen receptor binding + 0.7689 76.89%
Androgen receptor binding + 0.7760 77.60%
Thyroid receptor binding + 0.6143 61.43%
Glucocorticoid receptor binding + 0.7489 74.89%
Aromatase binding + 0.6700 67.00%
PPAR gamma + 0.7735 77.35%
Honey bee toxicity - 0.6546 65.46%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9893 98.93%

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 99.26% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.49% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.98% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.92% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 95.46% 96.77%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.07% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.36% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.23% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 93.71% 90.17%
CHEMBL2996 Q05655 Protein kinase C delta 93.28% 97.79%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.25% 89.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 89.58% 89.34%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.99% 95.56%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 86.54% 95.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.51% 92.62%
CHEMBL340 P08684 Cytochrome P450 3A4 85.38% 91.19%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.01% 93.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.32% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.31% 99.23%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.31% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.65% 96.47%
CHEMBL4208 P20618 Proteasome component C5 81.39% 90.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.05% 94.80%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 80.87% 95.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.38% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.08% 94.00%

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 75215005
LOTUS LTS0274832
wikiData Q105142644