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[1,10,21-Triacetyloxy-8-[acetyloxy(furan-3-yl)methyl]-11,20-dihydroxy-8,18-dimethyl-15-oxo-5-propan-2-yl-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 f427497a-7bba-4440-9113-2a93d2635db5
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]-11,20-dihydroxy-8,18-dimethyl-15-oxo-5-propan-2-yl-4,14,22-trioxaheptacyclo[16.2.1.12,5.03,7.03,11.012,17.012,20]docosan-9-yl] acetate
SMILES (Canonical) CC(C)C12CC3C(C(C(C4(C3(O1)C(O2)C5(C(C6(CC5(C47C6CC(=O)OC7)O)C)OC(=O)C)OC(=O)C)O)OC(=O)C)OC(=O)C)(C)C(C8=COC=C8)OC(=O)C
SMILES (Isomeric) CC(C)C12CC3C(C(C(C4(C3(O1)C(O2)C5(C(C6(CC5(C47C6CC(=O)OC7)O)C)OC(=O)C)OC(=O)C)O)OC(=O)C)OC(=O)C)(C)C(C8=COC=C8)OC(=O)C
InChI InChI=1S/C39H48O17/c1-17(2)35-13-25-33(9,27(50-18(3)40)23-10-11-48-14-23)28(51-19(4)41)29(52-20(5)42)39(47)34-16-49-26(45)12-24(34)32(8)15-36(34,46)38(54-22(7)44,30(32)53-21(6)43)31(55-35)37(25,39)56-35/h10-11,14,17,24-25,27-31,46-47H,12-13,15-16H2,1-9H3
InChI Key WUZSSQPYSJQVCK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H48O17
Molecular Weight 788.80 g/mol
Exact Mass 788.28915006 g/mol
Topological Polar Surface Area (TPSA) 230.00 Ų
XlogP 0.60
Atomic LogP (AlogP) 1.98
H-Bond Acceptor 17
H-Bond Donor 2
Rotatable Bonds 8

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]-11,20-dihydroxy-8,18-dimethyl-15-oxo-5-propan-2-yl-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 + 0.9116 91.16%
Caco-2 - 0.8398 83.98%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7481 74.81%
OATP2B1 inhibitior - 0.7189 71.89%
OATP1B1 inhibitior + 0.8053 80.53%
OATP1B3 inhibitior + 0.9109 91.09%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8114 81.14%
BSEP inhibitior + 0.9905 99.05%
P-glycoprotein inhibitior + 0.8111 81.11%
P-glycoprotein substrate + 0.6980 69.80%
CYP3A4 substrate + 0.7150 71.50%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8545 85.45%
CYP3A4 inhibition - 0.7028 70.28%
CYP2C9 inhibition - 0.8713 87.13%
CYP2C19 inhibition - 0.9145 91.45%
CYP2D6 inhibition - 0.9434 94.34%
CYP1A2 inhibition - 0.8861 88.61%
CYP2C8 inhibition + 0.6458 64.58%
CYP inhibitory promiscuity - 0.9388 93.88%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5788 57.88%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.8921 89.21%
Skin irritation - 0.7249 72.49%
Skin corrosion - 0.9402 94.02%
Ames mutagenesis + 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7484 74.84%
Micronuclear - 0.6600 66.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.8941 89.41%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.5568 55.68%
Acute Oral Toxicity (c) I 0.5541 55.41%
Estrogen receptor binding + 0.7740 77.40%
Androgen receptor binding + 0.7743 77.43%
Thyroid receptor binding + 0.6094 60.94%
Glucocorticoid receptor binding + 0.7361 73.61%
Aromatase binding + 0.6883 68.83%
PPAR gamma + 0.7602 76.02%
Honey bee toxicity - 0.6531 65.31%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5050 50.50%
Fish aquatic toxicity + 0.9835 98.35%

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 99.22% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.41% 94.45%
CHEMBL2581 P07339 Cathepsin D 96.48% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.17% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.21% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.47% 89.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.44% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.91% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.00% 95.56%
CHEMBL2996 Q05655 Protein kinase C delta 89.90% 97.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.69% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.43% 82.69%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.08% 93.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 88.13% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 88.03% 91.19%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.23% 89.34%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.69% 99.23%
CHEMBL221 P23219 Cyclooxygenase-1 85.37% 90.17%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.10% 95.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.33% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.50% 91.07%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.11% 93.56%

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 162934079
LOTUS LTS0041742
wikiData Q105313410