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[5-Hydroxy-2-[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetyl]oxy-6-[[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetyl]oxymethyl]-3-[2-(4-hydroxyphenyl)acetyl]oxyoxan-4-yl] 2-phenylacetate

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 566033c9-14fd-408d-b1f9-302923193ca6
Taxonomy Lipids and lipid-like molecules > Saccharolipids
IUPAC Name [5-hydroxy-2-[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetyl]oxy-6-[[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetyl]oxymethyl]-3-[2-(4-hydroxyphenyl)acetyl]oxyoxan-4-yl] 2-phenylacetate
SMILES (Canonical) C1=CC=C(C=C1)CC(=O)OC2C(C(OC(C2OC(=O)CC3=CC=C(C=C3)O)OC(=O)CC4(C=CC(=O)C=C4)O)COC(=O)CC5(C=CC(=O)C=C5)O)O
SMILES (Isomeric) C1=CC=C(C=C1)CC(=O)OC2C(C(OC(C2OC(=O)CC3=CC=C(C=C3)O)OC(=O)CC4(C=CC(=O)C=C4)O)COC(=O)CC5(C=CC(=O)C=C5)O)O
InChI InChI=1S/C38H36O15/c39-25-8-6-24(7-9-25)19-30(43)52-35-34(51-29(42)18-23-4-2-1-3-5-23)33(46)28(22-49-31(44)20-37(47)14-10-26(40)11-15-37)50-36(35)53-32(45)21-38(48)16-12-27(41)13-17-38/h1-17,28,33-36,39,46-48H,18-22H2
InChI Key GHEHDLIRXALOSL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H36O15
Molecular Weight 732.70 g/mol
Exact Mass 732.20542044 g/mol
Topological Polar Surface Area (TPSA) 230.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 0.81
H-Bond Acceptor 15
H-Bond Donor 4
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [5-Hydroxy-2-[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetyl]oxy-6-[[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetyl]oxymethyl]-3-[2-(4-hydroxyphenyl)acetyl]oxyoxan-4-yl] 2-phenylacetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8932 89.32%
Caco-2 - 0.8695 86.95%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8164 81.64%
OATP2B1 inhibitior - 0.7126 71.26%
OATP1B1 inhibitior + 0.8131 81.31%
OATP1B3 inhibitior + 0.8717 87.17%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.8868 88.68%
P-glycoprotein inhibitior + 0.7779 77.79%
P-glycoprotein substrate - 0.7018 70.18%
CYP3A4 substrate + 0.6555 65.55%
CYP2C9 substrate - 0.8086 80.86%
CYP2D6 substrate - 0.8559 85.59%
CYP3A4 inhibition - 0.9173 91.73%
CYP2C9 inhibition - 0.8724 87.24%
CYP2C19 inhibition - 0.8591 85.91%
CYP2D6 inhibition - 0.9473 94.73%
CYP1A2 inhibition - 0.9397 93.97%
CYP2C8 inhibition + 0.7509 75.09%
CYP inhibitory promiscuity - 0.8684 86.84%
UGT catelyzed + 0.6362 63.62%
Carcinogenicity (binary) - 0.9028 90.28%
Carcinogenicity (trinary) Non-required 0.5790 57.90%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.8991 89.91%
Skin irritation - 0.8233 82.33%
Skin corrosion - 0.9490 94.90%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5276 52.76%
Micronuclear + 0.5992 59.92%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.7674 76.74%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.7477 74.77%
Acute Oral Toxicity (c) III 0.7167 71.67%
Estrogen receptor binding + 0.7653 76.53%
Androgen receptor binding + 0.6510 65.10%
Thyroid receptor binding - 0.4891 48.91%
Glucocorticoid receptor binding + 0.6640 66.40%
Aromatase binding + 0.5295 52.95%
PPAR gamma + 0.7083 70.83%
Honey bee toxicity - 0.7789 77.89%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity + 0.9677 96.77%

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 97.83% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.33% 85.14%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 94.09% 94.62%
CHEMBL2581 P07339 Cathepsin D 93.55% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 92.67% 91.49%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 92.40% 94.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.29% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.47% 96.09%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.19% 95.50%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 87.36% 92.67%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.30% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 84.96% 94.73%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.90% 94.08%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.24% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.04% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.83% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.76% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.23% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.09% 94.45%

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.
Jacaranda glabra

Cross-Links

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PubChem 75150107
LOTUS LTS0038500
wikiData Q105008472