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4-O-butyl 1-O-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-hydroxy-2-(2-methylpropyl)butanedioate

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 c878b326-522d-434c-beaa-1c49390593eb
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name 4-O-butyl 1-O-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-hydroxy-2-(2-methylpropyl)butanedioate
SMILES (Canonical) CCCCOC(=O)CC(CC(C)C)(C(=O)OCC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)O
SMILES (Isomeric) CCCCOC(=O)CC(CC(C)C)(C(=O)OCC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)O
InChI InChI=1S/C25H38O11/c1-4-5-10-33-19(27)12-25(32,11-15(2)3)24(31)34-14-16-6-8-17(9-7-16)35-23-22(30)21(29)20(28)18(13-26)36-23/h6-9,15,18,20-23,26,28-30,32H,4-5,10-14H2,1-3H3
InChI Key KVVOPGJYRWRIQF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H38O11
Molecular Weight 514.60 g/mol
Exact Mass 514.24141202 g/mol
Topological Polar Surface Area (TPSA) 172.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 0.42
H-Bond Acceptor 11
H-Bond Donor 5
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-O-butyl 1-O-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-hydroxy-2-(2-methylpropyl)butanedioate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7280 72.80%
Caco-2 - 0.8428 84.28%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8658 86.58%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8629 86.29%
OATP1B3 inhibitior + 0.8224 82.24%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.6979 69.79%
P-glycoprotein inhibitior + 0.6070 60.70%
P-glycoprotein substrate - 0.6691 66.91%
CYP3A4 substrate + 0.6450 64.50%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8864 88.64%
CYP3A4 inhibition + 0.6335 63.35%
CYP2C9 inhibition - 0.7758 77.58%
CYP2C19 inhibition - 0.8062 80.62%
CYP2D6 inhibition - 0.9375 93.75%
CYP1A2 inhibition - 0.8068 80.68%
CYP2C8 inhibition + 0.5876 58.76%
CYP inhibitory promiscuity - 0.9470 94.70%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6955 69.55%
Eye corrosion - 0.9928 99.28%
Eye irritation - 0.9301 93.01%
Skin irritation - 0.7763 77.63%
Skin corrosion - 0.9614 96.14%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7187 71.87%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.7875 78.75%
skin sensitisation - 0.9071 90.71%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity + 0.5889 58.89%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.6781 67.81%
Acute Oral Toxicity (c) III 0.5916 59.16%
Estrogen receptor binding + 0.6545 65.45%
Androgen receptor binding + 0.6543 65.43%
Thyroid receptor binding - 0.5577 55.77%
Glucocorticoid receptor binding + 0.6148 61.48%
Aromatase binding + 0.5296 52.96%
PPAR gamma - 0.5166 51.66%
Honey bee toxicity - 0.8577 85.77%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.6052 60.52%
Fish aquatic toxicity + 0.9755 97.55%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.45% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.02% 99.17%
CHEMBL2581 P07339 Cathepsin D 97.86% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.57% 91.11%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 92.88% 97.29%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.88% 97.25%
CHEMBL3401 O75469 Pregnane X receptor 90.80% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.88% 93.56%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.78% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.77% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.35% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 89.10% 95.93%
CHEMBL3437 Q16853 Amine oxidase, copper containing 89.09% 94.00%
CHEMBL221 P23219 Cyclooxygenase-1 88.11% 90.17%
CHEMBL2996 Q05655 Protein kinase C delta 86.48% 97.79%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.85% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.88% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.61% 95.89%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 83.44% 94.97%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.25% 96.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.22% 94.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 81.21% 94.62%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.40% 92.62%
CHEMBL3891 P07384 Calpain 1 80.40% 93.04%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 80.03% 93.65%

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.
Osmanthus armatus

Cross-Links

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PubChem 163007572
LOTUS LTS0221119
wikiData Q105146753