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2-[4-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyphenyl]-5-hydroxy-7-methoxychromen-4-one

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 94ed061b-1893-4254-835c-1b3f147514df
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides
IUPAC Name 2-[4-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyphenyl]-5-hydroxy-7-methoxychromen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H32O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-13-5-3-12(4-6-13)17-9-16(31)20-15(30)7-14(37-2)8-18(20)40-17/h3-9,11,19,21-30,32-36H,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m1/s1
InChI Key BYPZWJJKOJGVCM-GBHTVFPVSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C28H32O14
Molecular Weight 592.50 g/mol
Exact Mass 592.17920569 g/mol
Topological Polar Surface Area (TPSA) 214.00 Ų
XlogP 0.10
Atomic LogP (AlogP) -0.80
H-Bond Acceptor 14
H-Bond Donor 7
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[4-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyphenyl]-5-hydroxy-7-methoxychromen-4-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5478 54.78%
Caco-2 - 0.8725 87.25%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.8714 87.14%
Subcellular localzation Mitochondria 0.6613 66.13%
OATP2B1 inhibitior - 0.7130 71.30%
OATP1B1 inhibitior + 0.9209 92.09%
OATP1B3 inhibitior + 0.9668 96.68%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.7655 76.55%
P-glycoprotein inhibitior - 0.5852 58.52%
P-glycoprotein substrate - 0.5356 53.56%
CYP3A4 substrate + 0.6249 62.49%
CYP2C9 substrate - 0.8740 87.40%
CYP2D6 substrate - 0.8547 85.47%
CYP3A4 inhibition - 0.8840 88.40%
CYP2C9 inhibition - 0.9369 93.69%
CYP2C19 inhibition - 0.9450 94.50%
CYP2D6 inhibition - 0.9398 93.98%
CYP1A2 inhibition - 0.9341 93.41%
CYP2C8 inhibition + 0.6566 65.66%
CYP inhibitory promiscuity - 0.7416 74.16%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6805 68.05%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9386 93.86%
Skin irritation - 0.8335 83.35%
Skin corrosion - 0.9652 96.52%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7981 79.81%
Micronuclear + 0.6433 64.33%
Hepatotoxicity - 0.8875 88.75%
skin sensitisation - 0.9429 94.29%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity - 0.9460 94.60%
Acute Oral Toxicity (c) III 0.7160 71.60%
Estrogen receptor binding + 0.7810 78.10%
Androgen receptor binding + 0.6433 64.33%
Thyroid receptor binding + 0.5583 55.83%
Glucocorticoid receptor binding + 0.5408 54.08%
Aromatase binding + 0.5680 56.80%
PPAR gamma + 0.7741 77.41%
Honey bee toxicity - 0.7035 70.35%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.6931 69.31%

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 99.68% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.68% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.83% 85.14%
CHEMBL2581 P07339 Cathepsin D 96.03% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.62% 89.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 95.10% 99.15%
CHEMBL1951 P21397 Monoamine oxidase A 94.60% 91.49%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.92% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.51% 86.33%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 91.17% 86.92%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.30% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 89.30% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.63% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.38% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.02% 96.09%
CHEMBL1907 P15144 Aminopeptidase N 84.03% 93.31%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.61% 95.89%
CHEMBL3194 P02766 Transthyretin 83.14% 90.71%
CHEMBL4208 P20618 Proteasome component C5 82.98% 90.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.96% 95.89%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 82.67% 83.57%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.58% 90.71%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.62% 96.21%

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.
Vernonia fasciculata

Cross-Links

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PubChem 163187552
LOTUS LTS0164683
wikiData Q104949687