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2-(3,4-dihydroxyphenyl)ethyl (4S,5E,6S)-5-ethylidene-4-[2-oxo-2-[4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenoxy]ethyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-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 d8bfc198-1d4b-4996-bf9c-2607ad22ae0d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
IUPAC Name 2-(3,4-dihydroxyphenyl)ethyl (4S,5E,6S)-5-ethylidene-4-[2-oxo-2-[4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenoxy]ethyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
SMILES (Canonical) CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OCCC3=CC(=C(C=C3)O)O)CC(=O)OC4=CC=C(C=C4)CCOC5C(C(C(C(O5)CO)O)O)O
SMILES (Isomeric) C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OCCC3=CC(=C(C=C3)O)O)CC(=O)OC4=CC=C(C=C4)CCO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChI InChI=1S/C38H48O19/c1-2-21-22(14-28(43)54-20-6-3-18(4-7-20)9-12-52-37-33(48)31(46)29(44)26(15-39)55-37)23(35(50)51-11-10-19-5-8-24(41)25(42)13-19)17-53-36(21)57-38-34(49)32(47)30(45)27(16-40)56-38/h2-8,13,17,22,26-27,29-34,36-42,44-49H,9-12,14-16H2,1H3/b21-2+/t22-,26+,27+,29+,30+,31-,32-,33+,34+,36-,37+,38-/m0/s1
InChI Key ANOWPAROOPYHTP-SUNAXECMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H48O19
Molecular Weight 808.80 g/mol
Exact Mass 808.27897930 g/mol
Topological Polar Surface Area (TPSA) 301.00 Ų
XlogP -0.90
Atomic LogP (AlogP) -1.84
H-Bond Acceptor 19
H-Bond Donor 10
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-(3,4-dihydroxyphenyl)ethyl (4S,5E,6S)-5-ethylidene-4-[2-oxo-2-[4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenoxy]ethyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7597 75.97%
Caco-2 - 0.8807 88.07%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7902 79.02%
OATP2B1 inhibitior - 0.8615 86.15%
OATP1B1 inhibitior + 0.7737 77.37%
OATP1B3 inhibitior + 0.9423 94.23%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.8926 89.26%
P-glycoprotein inhibitior + 0.7207 72.07%
P-glycoprotein substrate + 0.5430 54.30%
CYP3A4 substrate + 0.6892 68.92%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8751 87.51%
CYP3A4 inhibition - 0.9232 92.32%
CYP2C9 inhibition - 0.6123 61.23%
CYP2C19 inhibition - 0.7503 75.03%
CYP2D6 inhibition - 0.9000 90.00%
CYP1A2 inhibition - 0.7575 75.75%
CYP2C8 inhibition + 0.7738 77.38%
CYP inhibitory promiscuity - 0.7360 73.60%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6749 67.49%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9087 90.87%
Skin irritation - 0.8201 82.01%
Skin corrosion - 0.9465 94.65%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7449 74.49%
Micronuclear - 0.6700 67.00%
Hepatotoxicity - 0.8375 83.75%
skin sensitisation - 0.8184 81.84%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity - 0.7657 76.57%
Acute Oral Toxicity (c) III 0.6851 68.51%
Estrogen receptor binding + 0.7937 79.37%
Androgen receptor binding + 0.7304 73.04%
Thyroid receptor binding + 0.5380 53.80%
Glucocorticoid receptor binding + 0.6441 64.41%
Aromatase binding - 0.5178 51.78%
PPAR gamma + 0.7020 70.20%
Honey bee toxicity - 0.6181 61.81%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.8997 89.97%

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 98.06% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.56% 96.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 96.54% 86.92%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.74% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.51% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 92.82% 94.73%
CHEMBL2243 O00519 Anandamide amidohydrolase 92.56% 97.53%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.48% 94.45%
CHEMBL2581 P07339 Cathepsin D 91.36% 98.95%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 89.87% 94.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.53% 89.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.54% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.61% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.98% 96.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.69% 94.00%
CHEMBL3194 P02766 Transthyretin 84.74% 90.71%
CHEMBL3437 Q16853 Amine oxidase, copper containing 82.98% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.26% 95.56%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 81.25% 92.32%
CHEMBL4208 P20618 Proteasome component C5 80.80% 90.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.36% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.19% 97.09%

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.
There are no matching plants.

Cross-Links

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PubChem 11972455
LOTUS LTS0264795
wikiData Q104915325