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[(1R,2S,5S,6S,9S,11R,12S,13S,14R)-6-(furan-3-yl)-14-hydroxy-5,12,16,16-tetramethyl-8,21-dioxo-7,10,17-trioxahexacyclo[13.3.3.01,15.02,12.05,11.09,11]henicos-19-en-13-yl] 3-methylbutanoate

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 74448573-a052-4320-a8fa-ec8dd51d1ffc
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
IUPAC Name [(1R,2S,5S,6S,9S,11R,12S,13S,14R)-6-(furan-3-yl)-14-hydroxy-5,12,16,16-tetramethyl-8,21-dioxo-7,10,17-trioxahexacyclo[13.3.3.01,15.02,12.05,11.09,11]henicos-19-en-13-yl] 3-methylbutanoate
SMILES (Canonical) CC(C)CC(=O)OC1C(C23C(=O)C=CC2(COC3(C)C)C4C1(C56C(O5)C(=O)OC(C6(CC4)C)C7=COC=C7)C)O
SMILES (Isomeric) CC(C)CC(=O)O[C@@H]1[C@@H](C23C(=O)C=C[C@@]2(COC3(C)C)[C@H]4[C@@]1([C@]56[C@H](O5)C(=O)O[C@H]([C@@]6(CC4)C)C7=COC=C7)C)O
InChI InChI=1S/C31H38O9/c1-16(2)13-20(33)38-23-21(34)30-19(32)8-11-29(30,15-37-26(30,3)4)18-7-10-27(5)22(17-9-12-36-14-17)39-25(35)24-31(27,40-24)28(18,23)6/h8-9,11-12,14,16,18,21-24,34H,7,10,13,15H2,1-6H3/t18-,21+,22+,23-,24-,27+,28+,29-,30?,31-/m1/s1
InChI Key UXWZSYLQGDNSBZ-MHXSDDHISA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H38O9
Molecular Weight 554.60 g/mol
Exact Mass 554.25158279 g/mol
Topological Polar Surface Area (TPSA) 125.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 3.69
H-Bond Acceptor 9
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2S,5S,6S,9S,11R,12S,13S,14R)-6-(furan-3-yl)-14-hydroxy-5,12,16,16-tetramethyl-8,21-dioxo-7,10,17-trioxahexacyclo[13.3.3.01,15.02,12.05,11.09,11]henicos-19-en-13-yl] 3-methylbutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9566 95.66%
Caco-2 - 0.7614 76.14%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.8368 83.68%
OATP2B1 inhibitior - 0.8607 86.07%
OATP1B1 inhibitior - 0.3799 37.99%
OATP1B3 inhibitior - 0.3604 36.04%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9702 97.02%
P-glycoprotein inhibitior + 0.7944 79.44%
P-glycoprotein substrate + 0.6379 63.79%
CYP3A4 substrate + 0.7000 70.00%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8746 87.46%
CYP3A4 inhibition - 0.5392 53.92%
CYP2C9 inhibition - 0.7128 71.28%
CYP2C19 inhibition - 0.8145 81.45%
CYP2D6 inhibition - 0.9348 93.48%
CYP1A2 inhibition - 0.8536 85.36%
CYP2C8 inhibition + 0.6482 64.82%
CYP inhibitory promiscuity - 0.8105 81.05%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5787 57.87%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.8890 88.90%
Skin irritation - 0.6957 69.57%
Skin corrosion - 0.9368 93.68%
Ames mutagenesis - 0.5989 59.89%
Human Ether-a-go-go-Related Gene inhibition - 0.3937 39.37%
Micronuclear - 0.6600 66.00%
Hepatotoxicity + 0.5331 53.31%
skin sensitisation - 0.8735 87.35%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity + 0.4671 46.71%
Acute Oral Toxicity (c) I 0.6806 68.06%
Estrogen receptor binding + 0.8079 80.79%
Androgen receptor binding + 0.7899 78.99%
Thyroid receptor binding + 0.6180 61.80%
Glucocorticoid receptor binding + 0.8014 80.14%
Aromatase binding + 0.7820 78.20%
PPAR gamma + 0.7374 73.74%
Honey bee toxicity - 0.7728 77.28%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5150 51.50%
Fish aquatic toxicity + 0.9954 99.54%

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 98.67% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.20% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.08% 94.45%
CHEMBL2581 P07339 Cathepsin D 94.32% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 93.79% 97.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.37% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.64% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.94% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.89% 86.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.26% 96.47%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.18% 100.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.16% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.92% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.63% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.61% 82.69%
CHEMBL340 P08684 Cytochrome P450 3A4 83.47% 91.19%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.59% 85.14%
CHEMBL221 P23219 Cyclooxygenase-1 81.40% 90.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.94% 99.23%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.72% 95.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.70% 97.14%
CHEMBL4040 P28482 MAP kinase ERK2 80.68% 83.82%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.63% 94.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.23% 93.04%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.10% 91.07%

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.
Atalantia buxifolia

Cross-Links

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PubChem 163188506
LOTUS LTS0150600
wikiData Q105281109