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[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-methyl-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-(4-acetyloxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] acetate

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 2cbb0af0-7c59-4b75-a4a7-b75827bc2935
Taxonomy Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides
IUPAC Name [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-methyl-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-(4-acetyloxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H44O21/c1-17-34(55-19(3)43)36(57-21(5)45)38(59-23(7)47)40(53-17)52-16-31-35(56-20(4)44)37(58-22(6)46)39(60-24(8)48)41(62-31)61-27-13-29(49)32-30(14-27)51-15-28(33(32)50)25-9-11-26(12-10-25)54-18(2)42/h9-15,17,31,34-41,49H,16H2,1-8H3/t17-,31-,34-,35-,36+,37+,38+,39-,40+,41-/m1/s1
InChI Key YZCUKNHEZJTCLY-CYPMYLNHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C41H44O21
Molecular Weight 872.80 g/mol
Exact Mass 872.23750841 g/mol
Topological Polar Surface Area (TPSA) 268.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 2.55
H-Bond Acceptor 21
H-Bond Donor 1
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-methyl-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-(4-acetyloxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9356 93.56%
Caco-2 - 0.8546 85.46%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8497 84.97%
OATP2B1 inhibitior + 0.5760 57.60%
OATP1B1 inhibitior + 0.9014 90.14%
OATP1B3 inhibitior - 0.4060 40.60%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9799 97.99%
P-glycoprotein inhibitior + 0.7969 79.69%
P-glycoprotein substrate - 0.6172 61.72%
CYP3A4 substrate + 0.6795 67.95%
CYP2C9 substrate + 0.5839 58.39%
CYP2D6 substrate - 0.8870 88.70%
CYP3A4 inhibition - 0.9110 91.10%
CYP2C9 inhibition - 0.7268 72.68%
CYP2C19 inhibition - 0.9045 90.45%
CYP2D6 inhibition - 0.9694 96.94%
CYP1A2 inhibition - 0.8989 89.89%
CYP2C8 inhibition + 0.7088 70.88%
CYP inhibitory promiscuity - 0.6730 67.30%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6523 65.23%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9035 90.35%
Skin irritation - 0.8648 86.48%
Skin corrosion - 0.9778 97.78%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7331 73.31%
Micronuclear + 0.7192 71.92%
Hepatotoxicity - 0.5517 55.17%
skin sensitisation - 0.9051 90.51%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity + 0.4728 47.28%
Acute Oral Toxicity (c) III 0.5101 51.01%
Estrogen receptor binding + 0.8152 81.52%
Androgen receptor binding + 0.7582 75.82%
Thyroid receptor binding + 0.5717 57.17%
Glucocorticoid receptor binding + 0.7607 76.07%
Aromatase binding + 0.6436 64.36%
PPAR gamma + 0.7759 77.59%
Honey bee toxicity - 0.7134 71.34%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9371 93.71%

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 99.47% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.63% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.73% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.28% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.32% 94.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.58% 96.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.62% 99.15%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 90.87% 94.80%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.73% 86.92%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.03% 99.17%
CHEMBL4208 P20618 Proteasome component C5 86.94% 90.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 85.71% 95.78%
CHEMBL3401 O75469 Pregnane X receptor 85.36% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.63% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 84.50% 91.19%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.69% 97.28%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.58% 95.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.39% 99.23%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 83.15% 83.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.59% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 81.29% 95.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.76% 95.56%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 80.29% 95.64%

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.
Garcinia dulcis

Cross-Links

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PubChem 101773877
NPASS NPC256754
LOTUS LTS0255048
wikiData Q105369139