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7-[3-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-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 1bb87e4e-9c4d-44fe-92d7-3c3c471bc465
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name 7-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
SMILES (Canonical) COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)O
SMILES (Isomeric) COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)O
InChI InChI=1S/C34H42O21/c1-48-17-4-11(2-3-13(17)38)16-7-15(40)22-14(39)5-12(6-18(22)50-16)49-33-30(27(45)24(42)20(9-36)52-33)55-34-31(28(46)25(43)21(10-37)53-34)54-32-29(47)26(44)23(41)19(8-35)51-32/h2-7,19-21,23-39,41-47H,8-10H2,1H3
InChI Key RTUQRPMCWAPPGZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H42O21
Molecular Weight 786.70 g/mol
Exact Mass 786.22185834 g/mol
Topological Polar Surface Area (TPSA) 334.00 Ų
XlogP -2.40
Atomic LogP (AlogP) -4.29
H-Bond Acceptor 21
H-Bond Donor 12
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-[3-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-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 - 0.5457 54.57%
Caco-2 - 0.8949 89.49%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.5961 59.61%
OATP2B1 inhibitior - 0.7143 71.43%
OATP1B1 inhibitior + 0.9378 93.78%
OATP1B3 inhibitior + 0.9786 97.86%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.5614 56.14%
P-glycoprotein inhibitior - 0.4694 46.94%
P-glycoprotein substrate - 0.5740 57.40%
CYP3A4 substrate + 0.6225 62.25%
CYP2C9 substrate - 0.8485 84.85%
CYP2D6 substrate - 0.8501 85.01%
CYP3A4 inhibition - 0.9437 94.37%
CYP2C9 inhibition - 0.9060 90.60%
CYP2C19 inhibition - 0.8926 89.26%
CYP2D6 inhibition - 0.9515 95.15%
CYP1A2 inhibition - 0.9150 91.50%
CYP2C8 inhibition + 0.7397 73.97%
CYP inhibitory promiscuity - 0.7142 71.42%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6642 66.42%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9069 90.69%
Skin irritation - 0.8320 83.20%
Skin corrosion - 0.9606 96.06%
Ames mutagenesis - 0.5292 52.92%
Human Ether-a-go-go-Related Gene inhibition + 0.6817 68.17%
Micronuclear + 0.6533 65.33%
Hepatotoxicity - 0.8875 88.75%
skin sensitisation - 0.9324 93.24%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.8678 86.78%
Acute Oral Toxicity (c) III 0.6678 66.78%
Estrogen receptor binding + 0.7976 79.76%
Androgen receptor binding + 0.6095 60.95%
Thyroid receptor binding - 0.5445 54.45%
Glucocorticoid receptor binding - 0.5000 50.00%
Aromatase binding + 0.6065 60.65%
PPAR gamma + 0.7053 70.53%
Honey bee toxicity - 0.6533 65.33%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.6698 66.98%

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 99.27% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.76% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.00% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.85% 89.00%
CHEMBL2581 P07339 Cathepsin D 94.19% 98.95%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 93.36% 99.15%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.42% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.93% 96.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 90.80% 86.92%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.90% 96.21%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.79% 95.56%
CHEMBL1951 P21397 Monoamine oxidase A 89.27% 91.49%
CHEMBL3194 P02766 Transthyretin 88.91% 90.71%
CHEMBL220 P22303 Acetylcholinesterase 88.40% 94.45%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.66% 97.36%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.46% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 87.07% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.66% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.80% 94.45%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 84.68% 95.78%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.26% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.14% 97.09%
CHEMBL1907 P15144 Aminopeptidase N 81.24% 93.31%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.78% 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.
Sideritis romana

Cross-Links

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PubChem 74977710
LOTUS LTS0233002
wikiData Q105245424