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2-[[2-(3,4-dihydroxyphenyl)-8-[2-[5,7-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-2-yl]-4,5-dihydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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 880202ce-de2b-4b6a-832b-22a1cbb4b850
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name 2-[[2-(3,4-dihydroxyphenyl)-8-[2-[5,7-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-2-yl]-4,5-dihydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) C1C(C(OC2=C1C(=CC(=C2C3=CC(=C(C=C3C4C(CC5=C(C=C(C=C5O4)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)C7=CC(=C(C=C7)O)O)OC8C(C(C(C(O8)CO)O)O)O
SMILES (Isomeric) C1C(C(OC2=C1C(=CC(=C2C3=CC(=C(C=C3C4C(CC5=C(C=C(C=C5O4)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)C7=CC(=C(C=C7)O)O)OC8C(C(C(C(O8)CO)O)O)O
InChI InChI=1S/C42H46O22/c43-11-29-32(53)34(55)36(57)41(62-29)60-27-9-18-21(48)10-25(52)31(40(18)64-38(27)13-1-2-19(46)22(49)3-13)15-6-23(50)24(51)7-16(15)39-28(8-17-20(47)4-14(45)5-26(17)59-39)61-42-37(58)35(56)33(54)30(12-44)63-42/h1-7,10,27-30,32-39,41-58H,8-9,11-12H2
InChI Key VXDLCNYCLBNAQX-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) 379.00 Ų
XlogP -0.60
Atomic LogP (AlogP) -1.28
H-Bond Acceptor 22
H-Bond Donor 16
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[2-(3,4-dihydroxyphenyl)-8-[2-[5,7-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-2-yl]-4,5-dihydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6704 67.04%
Caco-2 - 0.8935 89.35%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8857 88.57%
Subcellular localzation Mitochondria 0.5398 53.98%
OATP2B1 inhibitior - 0.8515 85.15%
OATP1B1 inhibitior + 0.8114 81.14%
OATP1B3 inhibitior + 0.9559 95.59%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8281 82.81%
P-glycoprotein inhibitior + 0.6511 65.11%
P-glycoprotein substrate - 0.6514 65.14%
CYP3A4 substrate + 0.6696 66.96%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7608 76.08%
CYP3A4 inhibition - 0.9543 95.43%
CYP2C9 inhibition - 0.9056 90.56%
CYP2C19 inhibition - 0.8252 82.52%
CYP2D6 inhibition - 0.9215 92.15%
CYP1A2 inhibition - 0.9114 91.14%
CYP2C8 inhibition + 0.7823 78.23%
CYP inhibitory promiscuity - 0.7068 70.68%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6306 63.06%
Eye corrosion - 0.9933 99.33%
Eye irritation - 0.8985 89.85%
Skin irritation - 0.8251 82.51%
Skin corrosion - 0.9681 96.81%
Ames mutagenesis + 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8719 87.19%
Micronuclear + 0.6159 61.59%
Hepatotoxicity - 0.8052 80.52%
skin sensitisation - 0.9141 91.41%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.6947 69.47%
Acute Oral Toxicity (c) IV 0.4633 46.33%
Estrogen receptor binding + 0.8081 80.81%
Androgen receptor binding + 0.6853 68.53%
Thyroid receptor binding + 0.5259 52.59%
Glucocorticoid receptor binding - 0.6545 65.45%
Aromatase binding + 0.5299 52.99%
PPAR gamma + 0.7473 74.73%
Honey bee toxicity - 0.7010 70.10%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5250 52.50%
Fish aquatic toxicity + 0.7329 73.29%

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 99.83% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.22% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.18% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.82% 97.09%
CHEMBL2581 P07339 Cathepsin D 94.24% 98.95%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 90.32% 96.37%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.49% 99.15%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.15% 86.33%
CHEMBL3194 P02766 Transthyretin 86.66% 90.71%
CHEMBL4208 P20618 Proteasome component C5 86.25% 90.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.94% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.85% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.37% 95.89%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 82.56% 95.78%
CHEMBL3401 O75469 Pregnane X receptor 82.34% 94.73%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.95% 96.21%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.93% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 81.53% 95.93%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.37% 97.33%

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.
Potentilla longifolia

Cross-Links

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PubChem 14104294
LOTUS LTS0211005
wikiData Q105298434