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[5-Hydroxy-4,6-bis[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylate

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 91467fc9-cd39-4690-9d0f-9f34aaa732b0
Taxonomy Lipids and lipid-like molecules > Saccharolipids
IUPAC Name [5-hydroxy-4,6-bis[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylate
SMILES (Canonical) C1C(C2=C(C1=O)OC(=O)C3=CC(=C(C(=C32)O)O)O)C(=O)OC4C(OC(C(C4OC(=O)C5=CC(=C(C(=C5)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)COC(=O)C7=CC(=C(C(=C7)O)O)O
SMILES (Isomeric) C1C(C2=C(C1=O)OC(=O)C3=CC(=C(C(=C32)O)O)O)C(=O)OC4C(OC(C(C4OC(=O)C5=CC(=C(C(=C5)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)COC(=O)C7=CC(=C(C(=C7)O)O)O
InChI InChI=1S/C40H30O25/c41-15-1-10(2-16(42)26(15)49)35(55)60-9-23-33(63-39(59)14-8-22(48)32-25(14)24-13(38(58)62-32)7-21(47)29(52)30(24)53)34(64-36(56)11-3-17(43)27(50)18(44)4-11)31(54)40(61-23)65-37(57)12-5-19(45)28(51)20(46)6-12/h1-7,14,23,31,33-34,40-47,49-54H,8-9H2
InChI Key SERARGSAQXIXJK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H30O25
Molecular Weight 910.60 g/mol
Exact Mass 910.10761644 g/mol
Topological Polar Surface Area (TPSA) 421.00 Ų
XlogP 0.70
Atomic LogP (AlogP) 0.87
H-Bond Acceptor 25
H-Bond Donor 13
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [5-Hydroxy-4,6-bis[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6071 60.71%
Caco-2 - 0.8811 88.11%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6670 66.70%
OATP2B1 inhibitior - 0.7100 71.00%
OATP1B1 inhibitior + 0.6857 68.57%
OATP1B3 inhibitior + 0.8498 84.98%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.6241 62.41%
P-glycoprotein inhibitior + 0.7311 73.11%
P-glycoprotein substrate - 0.5393 53.93%
CYP3A4 substrate + 0.6676 66.76%
CYP2C9 substrate + 0.6240 62.40%
CYP2D6 substrate - 0.8532 85.32%
CYP3A4 inhibition - 0.7778 77.78%
CYP2C9 inhibition - 0.8052 80.52%
CYP2C19 inhibition - 0.7308 73.08%
CYP2D6 inhibition - 0.9184 91.84%
CYP1A2 inhibition - 0.8167 81.67%
CYP2C8 inhibition + 0.7084 70.84%
CYP inhibitory promiscuity - 0.7988 79.88%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6751 67.51%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.8860 88.60%
Skin irritation - 0.7957 79.57%
Skin corrosion - 0.9562 95.62%
Ames mutagenesis - 0.5818 58.18%
Human Ether-a-go-go-Related Gene inhibition + 0.6949 69.49%
Micronuclear + 0.7192 71.92%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation - 0.8172 81.72%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.9911 99.11%
Acute Oral Toxicity (c) III 0.5442 54.42%
Estrogen receptor binding + 0.7825 78.25%
Androgen receptor binding + 0.7745 77.45%
Thyroid receptor binding + 0.5226 52.26%
Glucocorticoid receptor binding + 0.5377 53.77%
Aromatase binding + 0.5383 53.83%
PPAR gamma + 0.6880 68.80%
Honey bee toxicity - 0.7460 74.60%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9051 90.51%

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 99.79% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.80% 91.49%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 96.04% 83.00%
CHEMBL2581 P07339 Cathepsin D 94.54% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.89% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.56% 89.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 92.47% 89.34%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.26% 95.89%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 88.56% 95.64%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.45% 92.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.27% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.13% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.93% 86.33%
CHEMBL5255 O00206 Toll-like receptor 4 86.26% 92.50%
CHEMBL3401 O75469 Pregnane X receptor 84.46% 94.73%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 84.03% 95.17%
CHEMBL3194 P02766 Transthyretin 83.68% 90.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.65% 90.71%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 82.17% 94.42%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.09% 94.45%
CHEMBL2179 P04062 Beta-glucocerebrosidase 81.97% 85.31%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.26% 96.21%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.50% 94.00%

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.
Euphorbia humifusa

Cross-Links

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PubChem 162988596
LOTUS LTS0274727
wikiData Q105251436