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[6-[4,5-Dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

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 5538e39d-906d-498a-9f65-c03113fa285f
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name [6-[4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES (Canonical) CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)C)O)O)OC5C(C(C(C(O5)COC(=O)C=CC6=CC(=C(C=C6)O)O)O)O)O)C7=CC=C(C=C7)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)C)O)O)OC5C(C(C(C(O5)COC(=O)C=CC6=CC(=C(C=C6)O)O)O)O)O)C7=CC=C(C=C7)O)O)O)O)O
InChI InChI=1S/C42H46O22/c1-15-28(48)32(52)35(55)40(58-15)60-20-12-23(46)27-24(13-20)61-37(18-5-7-19(43)8-6-18)38(31(27)51)63-42-39(34(54)29(49)16(2)59-42)64-41-36(56)33(53)30(50)25(62-41)14-57-26(47)10-4-17-3-9-21(44)22(45)11-17/h3-13,15-16,25,28-30,32-36,39-46,48-50,52-56H,14H2,1-2H3
InChI Key ANVZNBJIZDKIGI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H46O22
Molecular Weight 902.80 g/mol
Exact Mass 902.24807309 g/mol
Topological Polar Surface Area (TPSA) 351.00 Ų
XlogP -0.30
Atomic LogP (AlogP) -1.22
H-Bond Acceptor 22
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 [6-[4,5-Dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5518 55.18%
Caco-2 - 0.8792 87.92%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.6796 67.96%
OATP2B1 inhibitior - 0.7110 71.10%
OATP1B1 inhibitior + 0.8925 89.25%
OATP1B3 inhibitior + 0.9605 96.05%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8139 81.39%
P-glycoprotein inhibitior + 0.7036 70.36%
P-glycoprotein substrate + 0.6102 61.02%
CYP3A4 substrate + 0.6991 69.91%
CYP2C9 substrate - 0.8193 81.93%
CYP2D6 substrate - 0.8751 87.51%
CYP3A4 inhibition - 0.8793 87.93%
CYP2C9 inhibition - 0.8305 83.05%
CYP2C19 inhibition - 0.8906 89.06%
CYP2D6 inhibition - 0.9448 94.48%
CYP1A2 inhibition - 0.9126 91.26%
CYP2C8 inhibition + 0.8595 85.95%
CYP inhibitory promiscuity - 0.6969 69.69%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6821 68.21%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.9030 90.30%
Skin irritation - 0.8303 83.03%
Skin corrosion - 0.9487 94.87%
Ames mutagenesis - 0.5237 52.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7331 73.31%
Micronuclear + 0.7292 72.92%
Hepatotoxicity - 0.6750 67.50%
skin sensitisation - 0.9016 90.16%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.9706 97.06%
Acute Oral Toxicity (c) III 0.5529 55.29%
Estrogen receptor binding + 0.7998 79.98%
Androgen receptor binding + 0.6917 69.17%
Thyroid receptor binding + 0.5613 56.13%
Glucocorticoid receptor binding + 0.6555 65.55%
Aromatase binding + 0.5940 59.40%
PPAR gamma + 0.7498 74.98%
Honey bee toxicity - 0.6777 67.77%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9750 97.50%

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
CHEMBL1951 P21397 Monoamine oxidase A 99.97% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.79% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 99.00% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.53% 86.33%
CHEMBL2581 P07339 Cathepsin D 95.01% 98.95%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 94.63% 95.64%
CHEMBL3194 P02766 Transthyretin 93.11% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 93.04% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.39% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.38% 99.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.44% 99.15%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.54% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.91% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.77% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.72% 85.14%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 87.20% 80.78%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 86.28% 95.78%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.76% 97.36%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.57% 90.71%
CHEMBL4208 P20618 Proteasome component C5 84.16% 90.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 83.25% 94.80%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 82.81% 91.71%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.57% 95.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.08% 94.00%

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.
Sedum sarmentosum

Cross-Links

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PubChem 73321916
LOTUS LTS0140698
wikiData Q104915473