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[10,21-Diacetyloxy-8-[acetyloxy(furan-3-yl)methyl]-5-ethyl-1,11,20-trihydroxy-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] acetate

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 e77d5461-65e1-4010-801d-5863bc2cc200
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
IUPAC Name [10,21-diacetyloxy-8-[acetyloxy(furan-3-yl)methyl]-5-ethyl-1,11,20-trihydroxy-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] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H44O16/c1-8-31-12-22-30(7,24(47-16(2)37)20-9-10-45-13-20)25(48-17(3)38)26(49-18(4)39)36(44)32-15-46-23(41)11-21(32)29(6)14-33(32,42)34(43,27(29)50-19(5)40)28(51-31)35(22,36)52-31/h9-10,13,21-22,24-28,42-44H,8,11-12,14-15H2,1-7H3
InChI Key UBQKNAYHOXZOBM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H44O16
Molecular Weight 732.70 g/mol
Exact Mass 732.26293531 g/mol
Topological Polar Surface Area (TPSA) 224.00 Ų
XlogP -0.40
Atomic LogP (AlogP) 1.16
H-Bond Acceptor 16
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [10,21-Diacetyloxy-8-[acetyloxy(furan-3-yl)methyl]-5-ethyl-1,11,20-trihydroxy-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] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8569 85.69%
Caco-2 - 0.8355 83.55%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6904 69.04%
OATP2B1 inhibitior - 0.8579 85.79%
OATP1B1 inhibitior + 0.7951 79.51%
OATP1B3 inhibitior + 0.9088 90.88%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9814 98.14%
P-glycoprotein inhibitior + 0.7763 77.63%
P-glycoprotein substrate + 0.7107 71.07%
CYP3A4 substrate + 0.7003 70.03%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8576 85.76%
CYP3A4 inhibition - 0.6275 62.75%
CYP2C9 inhibition - 0.9080 90.80%
CYP2C19 inhibition - 0.9047 90.47%
CYP2D6 inhibition - 0.9574 95.74%
CYP1A2 inhibition - 0.8906 89.06%
CYP2C8 inhibition + 0.5985 59.85%
CYP inhibitory promiscuity - 0.9240 92.40%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6195 61.95%
Eye corrosion - 0.9925 99.25%
Eye irritation - 0.8938 89.38%
Skin irritation - 0.6611 66.11%
Skin corrosion - 0.9447 94.47%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7830 78.30%
Micronuclear - 0.6600 66.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.9123 91.23%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.4778 47.78%
Acute Oral Toxicity (c) I 0.3855 38.55%
Estrogen receptor binding + 0.7799 77.99%
Androgen receptor binding + 0.7661 76.61%
Thyroid receptor binding + 0.5826 58.26%
Glucocorticoid receptor binding + 0.7134 71.34%
Aromatase binding + 0.6790 67.90%
PPAR gamma + 0.7339 73.39%
Honey bee toxicity - 0.6950 69.50%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5850 58.50%
Fish aquatic toxicity + 0.9867 98.67%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.55% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.28% 85.14%
CHEMBL2581 P07339 Cathepsin D 98.37% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.22% 96.09%
CHEMBL2996 Q05655 Protein kinase C delta 95.51% 97.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.95% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.79% 96.77%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.98% 97.25%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 91.99% 89.34%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.17% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.48% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.98% 95.56%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 86.44% 95.71%
CHEMBL221 P23219 Cyclooxygenase-1 86.04% 90.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.08% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 84.39% 91.19%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.15% 94.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.40% 93.56%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.20% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.06% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.03% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.66% 96.47%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.58% 94.80%

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 75214923
LOTUS LTS0027778
wikiData Q105269589