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4-[[8-(9-Carboxy-6-hydroxy-3,7-dimethylnona-2,4,8-trienyl)-2-(4-carboxy-3-methylbuta-1,3-dienyl)-3-hexyl-9-methyl-1,7-dioxaspiro[5.5]undecan-3-yl]oxycarbonyl]furan-2-carboxylic acid

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 0987ba6c-e49f-46c7-b0ac-aa4667027c1f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name 4-[[8-(9-carboxy-6-hydroxy-3,7-dimethylnona-2,4,8-trienyl)-2-(4-carboxy-3-methylbuta-1,3-dienyl)-3-hexyl-9-methyl-1,7-dioxaspiro[5.5]undecan-3-yl]oxycarbonyl]furan-2-carboxylic acid
SMILES (Canonical) CCCCCCC1(CCC2(CCC(C(O2)CC=C(C)C=CC(C(C)C=CC(=O)O)O)C)OC1C=CC(=CC(=O)O)C)OC(=O)C3=COC(=C3)C(=O)O
SMILES (Isomeric) CCCCCCC1(CCC2(CCC(C(O2)CC=C(C)C=CC(C(C)C=CC(=O)O)O)C)OC1C=CC(=CC(=O)O)C)OC(=O)C3=COC(=C3)C(=O)O
InChI InChI=1S/C40H54O12/c1-6-7-8-9-19-39(52-38(48)30-24-33(37(46)47)49-25-30)21-22-40(51-34(39)16-12-27(3)23-36(44)45)20-18-29(5)32(50-40)15-11-26(2)10-14-31(41)28(4)13-17-35(42)43/h10-14,16-17,23-25,28-29,31-32,34,41H,6-9,15,18-22H2,1-5H3,(H,42,43)(H,44,45)(H,46,47)
InChI Key OWRKEBSRIYDNEP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H54O12
Molecular Weight 726.80 g/mol
Exact Mass 726.36152715 g/mol
Topological Polar Surface Area (TPSA) 190.00 Ų
XlogP 8.10
Atomic LogP (AlogP) 7.65
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 18

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-[[8-(9-Carboxy-6-hydroxy-3,7-dimethylnona-2,4,8-trienyl)-2-(4-carboxy-3-methylbuta-1,3-dienyl)-3-hexyl-9-methyl-1,7-dioxaspiro[5.5]undecan-3-yl]oxycarbonyl]furan-2-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9700 97.00%
Caco-2 - 0.8579 85.79%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7601 76.01%
OATP2B1 inhibitior - 0.8567 85.67%
OATP1B1 inhibitior + 0.8214 82.14%
OATP1B3 inhibitior - 0.3207 32.07%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9844 98.44%
P-glycoprotein inhibitior + 0.8013 80.13%
P-glycoprotein substrate + 0.7467 74.67%
CYP3A4 substrate + 0.7207 72.07%
CYP2C9 substrate - 0.5971 59.71%
CYP2D6 substrate - 0.8900 89.00%
CYP3A4 inhibition + 0.6032 60.32%
CYP2C9 inhibition - 0.8659 86.59%
CYP2C19 inhibition - 0.8086 80.86%
CYP2D6 inhibition - 0.9191 91.91%
CYP1A2 inhibition - 0.7979 79.79%
CYP2C8 inhibition + 0.8101 81.01%
CYP inhibitory promiscuity - 0.7831 78.31%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4754 47.54%
Eye corrosion - 0.9930 99.30%
Eye irritation - 0.9189 91.89%
Skin irritation - 0.5196 51.96%
Skin corrosion - 0.9304 93.04%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7944 79.44%
Micronuclear - 0.7200 72.00%
Hepatotoxicity - 0.6141 61.41%
skin sensitisation - 0.8621 86.21%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.8373 83.73%
Acute Oral Toxicity (c) I 0.4592 45.92%
Estrogen receptor binding + 0.8699 86.99%
Androgen receptor binding + 0.7492 74.92%
Thyroid receptor binding + 0.5729 57.29%
Glucocorticoid receptor binding + 0.7974 79.74%
Aromatase binding + 0.5970 59.70%
PPAR gamma + 0.7652 76.52%
Honey bee toxicity - 0.7094 70.94%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5116 51.16%
Fish aquatic toxicity + 0.9957 99.57%

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 97.58% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.54% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 96.08% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.81% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.72% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.45% 86.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.94% 93.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.74% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 86.75% 94.73%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.40% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.30% 95.89%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 85.46% 96.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.81% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.58% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.40% 92.62%
CHEMBL5255 O00206 Toll-like receptor 4 84.02% 92.50%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.95% 89.34%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.78% 96.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.47% 95.89%
CHEMBL2061 P19793 Retinoid X receptor alpha 80.61% 91.67%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 76006765
LOTUS LTS0243987
wikiData Q104193891