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Capilliposide I

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 38c81df4-2ff3-4bf9-9278-7c7ea932a1d5
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name [(3S,5S,6R)-6-[[(3R,4S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxy-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-5-hydroxy-2-methyl-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)COC6C(C(C(C(O6)C)OC(=O)C=CC7=CC=C(C=C7)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)O)O)O)O
SMILES (Isomeric) CC1[C@@H](C([C@@H]([C@@H](O1)OC2[C@H]([C@H](C(O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)CO[C@H]6[C@H](C([C@H](C(O6)C)OC(=O)/C=C/C7=CC=C(C=C7)O)O[C@H]8C([C@H]([C@@H](C(O8)CO)O)O)O)O)O)O)O)O)O
InChI InChI=1S/C48H56O27/c1-16-30(56)34(60)37(63)46(67-16)75-44-36(62)32(58)27(71-48(44)74-42-33(59)29-24(54)12-21(51)13-25(29)69-41(42)19-6-9-22(52)23(53)11-19)15-66-45-39(65)43(73-47-38(64)35(61)31(57)26(14-49)70-47)40(17(2)68-45)72-28(55)10-5-18-3-7-20(50)8-4-18/h3-13,16-17,26-27,30-32,34-40,43-54,56-58,60-65H,14-15H2,1-2H3/b10-5+/t16?,17?,26?,27?,30-,31+,32-,34?,35-,36-,37-,38?,39-,40-,43?,44?,45+,46-,47-,48-/m0/s1
InChI Key ZQUFMHSKBPNSKQ-LHMVUXISSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C48H56O27
Molecular Weight 1064.90 g/mol
Exact Mass 1064.30089651 g/mol
Topological Polar Surface Area (TPSA) 430.00 Ų
XlogP -1.70
Atomic LogP (AlogP) -3.04
H-Bond Acceptor 27
H-Bond Donor 15
Rotatable Bonds 14

Synonyms

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Quercetin 3-rhamnosyl-(1->2)-[glucosyl-(1->3)-(4'''-p-coumaroylrhamnosyl)-(1->6)-galactoside]
LMPK12112275

2D Structure

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2D Structure of Capilliposide I

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5301 53.01%
Caco-2 - 0.8715 87.15%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.6044 60.44%
OATP2B1 inhibitior - 0.7228 72.28%
OATP1B1 inhibitior + 0.8534 85.34%
OATP1B3 inhibitior + 0.9764 97.64%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.7402 74.02%
P-glycoprotein inhibitior + 0.7171 71.71%
P-glycoprotein substrate + 0.7112 71.12%
CYP3A4 substrate + 0.7180 71.80%
CYP2C9 substrate - 0.8179 81.79%
CYP2D6 substrate - 0.8736 87.36%
CYP3A4 inhibition - 0.9170 91.70%
CYP2C9 inhibition - 0.8841 88.41%
CYP2C19 inhibition - 0.9038 90.38%
CYP2D6 inhibition - 0.9555 95.55%
CYP1A2 inhibition - 0.9199 91.99%
CYP2C8 inhibition + 0.8857 88.57%
CYP inhibitory promiscuity - 0.7275 72.75%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6949 69.49%
Eye corrosion - 0.9920 99.20%
Eye irritation - 0.9008 90.08%
Skin irritation - 0.8468 84.68%
Skin corrosion - 0.9526 95.26%
Ames mutagenesis - 0.5637 56.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7137 71.37%
Micronuclear + 0.6533 65.33%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8902 89.02%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.9502 95.02%
Acute Oral Toxicity (c) III 0.5708 57.08%
Estrogen receptor binding + 0.7759 77.59%
Androgen receptor binding + 0.6370 63.70%
Thyroid receptor binding + 0.5717 57.17%
Glucocorticoid receptor binding + 0.6721 67.21%
Aromatase binding + 0.5642 56.42%
PPAR gamma + 0.7714 77.14%
Honey bee toxicity - 0.6466 64.66%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9464 94.64%

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 99.86% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 99.16% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 99.01% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.39% 86.33%
CHEMBL2581 P07339 Cathepsin D 96.27% 98.95%
CHEMBL3194 P02766 Transthyretin 94.57% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.68% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 92.48% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.34% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.05% 95.56%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 90.67% 80.78%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.49% 96.09%
CHEMBL242 Q92731 Estrogen receptor beta 88.23% 98.35%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 87.51% 95.64%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.38% 99.15%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 87.36% 86.92%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.13% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.20% 97.09%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 83.74% 94.80%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.77% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.41% 99.23%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.37% 91.71%

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.
Lysimachia capillipes

Cross-Links

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PubChem 44259319
LOTUS LTS0221182
wikiData Q105381750