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Stillopsin

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 8e7e77d2-d99b-4b34-ab5f-eb9b74643875
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides
IUPAC Name (E)-3-(3,4-dihydroxyphenyl)-1-[2,5-dihydroxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C21H22O11/c22-8-17-18(28)19(29)20(30)21(32-17)31-16-7-13(25)10(6-15(16)27)11(23)3-1-9-2-4-12(24)14(26)5-9/h1-7,17-22,24-30H,8H2/b3-1+/t17?,18-,19+,20?,21-/m1/s1
InChI Key BQFASKRKRAPUFK-INMDVIPZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C21H22O11
Molecular Weight 450.40 g/mol
Exact Mass 450.11621151 g/mol
Topological Polar Surface Area (TPSA) 197.00 Ų
XlogP 0.70
Atomic LogP (AlogP) -0.42
H-Bond Acceptor 11
H-Bond Donor 8
Rotatable Bonds 6

Synonyms

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(E)-3-(3,4-dihydroxyphenyl)-1-[2,5-dihydroxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
(E)-3-(3,4-dihydroxyphenyl)-1-(2,5-dihydroxy-4-((2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)prop-2-en-1-one
RefChem:185786
72241-26-0
CHEBI:179866
LMPK12120140

2D Structure

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2D Structure of Stillopsin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6182 61.82%
Caco-2 - 0.9453 94.53%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6013 60.13%
OATP2B1 inhibitior + 0.5914 59.14%
OATP1B1 inhibitior + 0.9259 92.59%
OATP1B3 inhibitior + 0.9479 94.79%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.5996 59.96%
P-glycoprotein inhibitior - 0.7872 78.72%
P-glycoprotein substrate - 0.9187 91.87%
CYP3A4 substrate + 0.5081 50.81%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8643 86.43%
CYP3A4 inhibition - 0.8309 83.09%
CYP2C9 inhibition - 0.8632 86.32%
CYP2C19 inhibition - 0.8903 89.03%
CYP2D6 inhibition - 0.9150 91.50%
CYP1A2 inhibition - 0.9266 92.66%
CYP2C8 inhibition + 0.5722 57.22%
CYP inhibitory promiscuity - 0.6278 62.78%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7420 74.20%
Eye corrosion - 0.9936 99.36%
Eye irritation - 0.8393 83.93%
Skin irritation - 0.8211 82.11%
Skin corrosion - 0.9659 96.59%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4845 48.45%
Micronuclear + 0.5633 56.33%
Hepatotoxicity - 0.8750 87.50%
skin sensitisation - 0.7646 76.46%
Respiratory toxicity - 0.6333 63.33%
Reproductive toxicity + 0.5667 56.67%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity - 0.7739 77.39%
Acute Oral Toxicity (c) III 0.6845 68.45%
Estrogen receptor binding + 0.6501 65.01%
Androgen receptor binding + 0.5958 59.58%
Thyroid receptor binding + 0.5640 56.40%
Glucocorticoid receptor binding - 0.5296 52.96%
Aromatase binding + 0.5623 56.23%
PPAR gamma + 0.7298 72.98%
Honey bee toxicity - 0.7692 76.92%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.7200 72.00%
Fish aquatic toxicity + 0.9057 90.57%

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 99.56% 91.11%
CHEMBL3194 P02766 Transthyretin 96.01% 90.71%
CHEMBL1951 P21397 Monoamine oxidase A 94.64% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.67% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.28% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.23% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.16% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.10% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.63% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 87.59% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.58% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.11% 94.45%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.99% 95.50%
CHEMBL2581 P07339 Cathepsin D 80.47% 98.95%

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.
There are no matching plants.

Cross-Links

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PubChem 42607552
LOTUS LTS0194978
wikiData Q104944307