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[(2S,3R,4R,5S,6S)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-6-methyloxan-4-yl] 2-methylpropanoate

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 511f0f6f-6e96-496a-b111-5f9dacd321d4
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name [(2S,3R,4R,5S,6S)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-6-methyloxan-4-yl] 2-methylpropanoate
SMILES (Canonical) CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)CO)O)O)O)C5=CC=C(C=C5)O)O)O)OC(=O)C(C)C)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)C5=CC=C(C=C5)O)O)O)OC(=O)C(C)C)O
InChI InChI=1S/C31H36O16/c1-11(2)29(41)46-27-20(35)12(3)42-31(25(27)40)43-15-8-16(34)19-17(9-15)44-26(13-4-6-14(33)7-5-13)28(22(19)37)47-30-24(39)23(38)21(36)18(10-32)45-30/h4-9,11-12,18,20-21,23-25,27,30-36,38-40H,10H2,1-3H3/t12-,18+,20-,21-,23-,24+,25+,27+,30-,31-/m0/s1
InChI Key QJEROWRGWMZESI-UHDDNUCYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H36O16
Molecular Weight 664.60 g/mol
Exact Mass 664.20033506 g/mol
Topological Polar Surface Area (TPSA) 251.00 Ų
XlogP 1.00
Atomic LogP (AlogP) -0.54
H-Bond Acceptor 16
H-Bond Donor 8
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4R,5S,6S)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-6-methyloxan-4-yl] 2-methylpropanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4886 48.86%
Caco-2 - 0.8958 89.58%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7113 71.13%
OATP2B1 inhibitior - 0.5629 56.29%
OATP1B1 inhibitior + 0.8834 88.34%
OATP1B3 inhibitior + 0.9336 93.36%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7173 71.73%
P-glycoprotein inhibitior + 0.6129 61.29%
P-glycoprotein substrate + 0.5071 50.71%
CYP3A4 substrate + 0.6590 65.90%
CYP2C9 substrate + 0.5586 55.86%
CYP2D6 substrate - 0.8780 87.80%
CYP3A4 inhibition - 0.9391 93.91%
CYP2C9 inhibition - 0.8680 86.80%
CYP2C19 inhibition - 0.9273 92.73%
CYP2D6 inhibition - 0.9544 95.44%
CYP1A2 inhibition - 0.8589 85.89%
CYP2C8 inhibition + 0.7315 73.15%
CYP inhibitory promiscuity - 0.8459 84.59%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7059 70.59%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.9055 90.55%
Skin irritation - 0.8567 85.67%
Skin corrosion - 0.9586 95.86%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7791 77.91%
Micronuclear + 0.5733 57.33%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation - 0.9293 92.93%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.8996 89.96%
Acute Oral Toxicity (c) III 0.6327 63.27%
Estrogen receptor binding + 0.8021 80.21%
Androgen receptor binding + 0.6674 66.74%
Thyroid receptor binding + 0.5270 52.70%
Glucocorticoid receptor binding + 0.6736 67.36%
Aromatase binding + 0.5769 57.69%
PPAR gamma + 0.6823 68.23%
Honey bee toxicity - 0.7133 71.33%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.9298 92.98%

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 99.57% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.65% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.68% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 96.97% 91.49%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 95.13% 99.15%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.49% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.28% 94.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 93.71% 95.64%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.83% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.47% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 91.79% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.03% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.26% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.93% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.49% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.07% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.74% 90.71%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.33% 97.36%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.13% 86.92%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 82.29% 95.78%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 82.20% 94.80%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.82% 96.21%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.13% 96.00%

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.
Sinocrassula indica

Cross-Links

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PubChem 162965566
LOTUS LTS0270788
wikiData Q105222599