6-(Furan-3-yl)-13,14-dihydroxy-5,12,16,16-tetramethyl-7,10,17-trioxahexacyclo[13.3.3.01,15.02,12.05,11.09,11]henicos-19-ene-8,21-dione

Details

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Internal ID e8fe85bc-52d5-4006-963d-b41d949857e1
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
IUPAC Name 6-(furan-3-yl)-13,14-dihydroxy-5,12,16,16-tetramethyl-7,10,17-trioxahexacyclo[13.3.3.01,15.02,12.05,11.09,11]henicos-19-ene-8,21-dione
SMILES (Canonical) CC1(C23C(C(C4(C(C2(CO1)C=CC3=O)CCC5(C46C(O6)C(=O)OC5C7=COC=C7)C)C)O)O)C
SMILES (Isomeric) CC1(C23C(C(C4(C(C2(CO1)C=CC3=O)CCC5(C46C(O6)C(=O)OC5C7=COC=C7)C)C)O)O)C
InChI InChI=1S/C26H30O8/c1-21(2)25-15(27)6-9-24(25,12-32-21)14-5-8-22(3)18(13-7-10-31-11-13)33-20(30)19-26(22,34-19)23(14,4)16(28)17(25)29/h6-7,9-11,14,16-19,28-29H,5,8,12H2,1-4H3
InChI Key JYMPIARFYHKQPS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H30O8
Molecular Weight 470.50 g/mol
Exact Mass 470.19406791 g/mol
Topological Polar Surface Area (TPSA) 119.00 Ų
XlogP 1.00
Atomic LogP (AlogP) 2.09
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-(Furan-3-yl)-13,14-dihydroxy-5,12,16,16-tetramethyl-7,10,17-trioxahexacyclo[13.3.3.01,15.02,12.05,11.09,11]henicos-19-ene-8,21-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9107 91.07%
Caco-2 - 0.7358 73.58%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.8113 81.13%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior - 0.4204 42.04%
OATP1B3 inhibitior + 0.9386 93.86%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7933 79.33%
P-glycoprotein inhibitior - 0.4306 43.06%
P-glycoprotein substrate - 0.5360 53.60%
CYP3A4 substrate + 0.6712 67.12%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8638 86.38%
CYP3A4 inhibition - 0.5168 51.68%
CYP2C9 inhibition - 0.7237 72.37%
CYP2C19 inhibition - 0.7702 77.02%
CYP2D6 inhibition - 0.9204 92.04%
CYP1A2 inhibition - 0.7555 75.55%
CYP2C8 inhibition + 0.5736 57.36%
CYP inhibitory promiscuity - 0.9022 90.22%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5508 55.08%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.9091 90.91%
Skin irritation - 0.6720 67.20%
Skin corrosion - 0.9225 92.25%
Ames mutagenesis - 0.6089 60.89%
Human Ether-a-go-go-Related Gene inhibition + 0.6422 64.22%
Micronuclear - 0.6400 64.00%
Hepatotoxicity - 0.6101 61.01%
skin sensitisation - 0.8452 84.52%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.5808 58.08%
Acute Oral Toxicity (c) I 0.4814 48.14%
Estrogen receptor binding + 0.8608 86.08%
Androgen receptor binding + 0.7897 78.97%
Thyroid receptor binding + 0.6308 63.08%
Glucocorticoid receptor binding + 0.7956 79.56%
Aromatase binding + 0.7943 79.43%
PPAR gamma + 0.6069 60.69%
Honey bee toxicity - 0.8536 85.36%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5200 52.00%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.64% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.21% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.18% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.76% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.91% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.30% 94.45%
CHEMBL2581 P07339 Cathepsin D 85.45% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.50% 95.56%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.02% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.00% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.35% 86.33%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.09% 93.04%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.08% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.27% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.44% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.38% 95.89%

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 85244099
LOTUS LTS0018922
wikiData Q105137101