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2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-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 c354003c-9c07-4926-8480-85197c9d3334
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name 2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H44O21/c1-11-21(38)25(42)28(45)33(51-11)50-10-19-23(40)27(44)30(47)35(55-19)56-32-24(41)20-16(52-31(32)12-4-5-15(49-3)14(37)6-12)7-13(48-2)8-17(20)53-34-29(46)26(43)22(39)18(9-36)54-34/h4-8,11,18-19,21-23,25-30,33-40,42-47H,9-10H2,1-3H3/t11-,18+,19+,21-,22+,23+,25+,26-,27-,28+,29+,30+,33+,34+,35-/m0/s1
InChI Key UOOULRKANCNCRM-QJJZTEDHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H44O21
Molecular Weight 800.70 g/mol
Exact Mass 800.23750841 g/mol
Topological Polar Surface Area (TPSA) 323.00 Ų
XlogP -3.00
Atomic LogP (AlogP) -3.61
H-Bond Acceptor 21
H-Bond Donor 11
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-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 - 0.5613 56.13%
Caco-2 - 0.9055 90.55%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.5797 57.97%
OATP2B1 inhibitior - 0.5783 57.83%
OATP1B1 inhibitior + 0.9045 90.45%
OATP1B3 inhibitior + 0.9642 96.42%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8047 80.47%
P-glycoprotein inhibitior + 0.6040 60.40%
P-glycoprotein substrate + 0.6227 62.27%
CYP3A4 substrate + 0.6300 63.00%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8383 83.83%
CYP3A4 inhibition - 0.9607 96.07%
CYP2C9 inhibition - 0.9318 93.18%
CYP2C19 inhibition - 0.9294 92.94%
CYP2D6 inhibition - 0.9608 96.08%
CYP1A2 inhibition - 0.9319 93.19%
CYP2C8 inhibition + 0.7766 77.66%
CYP inhibitory promiscuity - 0.7425 74.25%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6863 68.63%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9072 90.72%
Skin irritation - 0.8525 85.25%
Skin corrosion - 0.9638 96.38%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7562 75.62%
Micronuclear + 0.6333 63.33%
Hepatotoxicity - 0.6323 63.23%
skin sensitisation - 0.9360 93.60%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity - 0.8868 88.68%
Acute Oral Toxicity (c) III 0.7015 70.15%
Estrogen receptor binding + 0.7942 79.42%
Androgen receptor binding + 0.5280 52.80%
Thyroid receptor binding + 0.5449 54.49%
Glucocorticoid receptor binding + 0.5786 57.86%
Aromatase binding - 0.4837 48.37%
PPAR gamma + 0.6963 69.63%
Honey bee toxicity - 0.7569 75.69%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6249 62.49%
Fish aquatic toxicity + 0.7238 72.38%

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 99.18% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.14% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.96% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.52% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.72% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.66% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.91% 86.33%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 93.29% 99.15%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 91.06% 86.92%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.74% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 89.33% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.64% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.99% 99.17%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.75% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.60% 97.09%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 84.33% 95.78%
CHEMBL4208 P20618 Proteasome component C5 80.57% 90.00%

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.
Porcelia macrocarpa

Cross-Links

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PubChem 162893610
LOTUS LTS0121558
wikiData Q105276500