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5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S,6R)-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 fd2a7693-1d9e-4c29-aafd-a25b792b5eb4
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H42O20/c1-10-20(37)24(41)27(44)32(49-10)48-9-18-22(39)26(43)29(46)34(53-18)54-31-23(40)19-15(36)7-13(51-33-28(45)25(42)21(38)11(2)50-33)8-17(19)52-30(31)12-4-5-14(35)16(6-12)47-3/h4-8,10-11,18,20-22,24-29,32-39,41-46H,9H2,1-3H3/t10-,11-,18-,20-,21-,22-,24+,25+,26+,27+,28+,29-,32+,33-,34+/m1/s1
InChI Key VXNWHRNUCPQFIN-QKCYIMBYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C34H42O20
Molecular Weight 770.70 g/mol
Exact Mass 770.22694372 g/mol
Topological Polar Surface Area (TPSA) 313.00 Ų
XlogP -2.30
Atomic LogP (AlogP) -2.88
H-Bond Acceptor 20
H-Bond Donor 11
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S,6R)-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 - 0.4796 47.96%
Caco-2 - 0.9072 90.72%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6680 66.80%
OATP2B1 inhibitior - 0.5744 57.44%
OATP1B1 inhibitior + 0.9251 92.51%
OATP1B3 inhibitior + 0.9137 91.37%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8855 88.55%
P-glycoprotein inhibitior - 0.4316 43.16%
P-glycoprotein substrate + 0.6074 60.74%
CYP3A4 substrate + 0.6251 62.51%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8527 85.27%
CYP3A4 inhibition - 0.9310 93.10%
CYP2C9 inhibition - 0.9351 93.51%
CYP2C19 inhibition - 0.9301 93.01%
CYP2D6 inhibition - 0.9356 93.56%
CYP1A2 inhibition - 0.9113 91.13%
CYP2C8 inhibition + 0.8288 82.88%
CYP inhibitory promiscuity - 0.6965 69.65%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6809 68.09%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9062 90.62%
Skin irritation - 0.8382 83.82%
Skin corrosion - 0.9635 96.35%
Ames mutagenesis - 0.6392 63.92%
Human Ether-a-go-go-Related Gene inhibition + 0.7211 72.11%
Micronuclear + 0.7192 71.92%
Hepatotoxicity - 0.6948 69.48%
skin sensitisation - 0.9454 94.54%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity - 0.6625 66.25%
Nephrotoxicity - 0.9193 91.93%
Acute Oral Toxicity (c) III 0.6850 68.50%
Estrogen receptor binding + 0.7859 78.59%
Androgen receptor binding + 0.5505 55.05%
Thyroid receptor binding + 0.5241 52.41%
Glucocorticoid receptor binding + 0.6177 61.77%
Aromatase binding + 0.5450 54.50%
PPAR gamma + 0.7136 71.36%
Honey bee toxicity - 0.7598 75.98%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5549 55.49%
Fish aquatic toxicity + 0.8533 85.33%

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 99.28% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.55% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.68% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.20% 86.33%
CHEMBL2581 P07339 Cathepsin D 95.37% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.31% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.16% 85.14%
CHEMBL1951 P21397 Monoamine oxidase A 94.53% 91.49%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 93.96% 99.15%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.75% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 90.09% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.41% 95.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.05% 97.36%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 85.64% 95.78%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.26% 86.92%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.25% 97.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.93% 96.00%
CHEMBL4208 P20618 Proteasome component C5 82.85% 90.00%
CHEMBL1907 P15144 Aminopeptidase N 82.71% 93.31%
CHEMBL3194 P02766 Transthyretin 82.23% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.26% 95.89%

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.
Cardiocrinum cordatum

Cross-Links

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PubChem 162923002
LOTUS LTS0164582
wikiData Q105298625