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Triphyllin A

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 5b84a782-d844-4a08-a54f-5c057891a8cb
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name (2S,3R,4S,5S,6R)-2-[[(2S,4R)-4-hydroxy-6-(hydroxymethyl)-2-(4-methoxyphenyl)-8-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H40O16/c1-11-26(45-29-24(39)22(37)20(35)17(9-32)43-29)14(8-31)28(46-30-25(40)23(38)21(36)18(10-33)44-30)19-15(34)7-16(42-27(11)19)12-3-5-13(41-2)6-4-12/h3-6,15-18,20-25,29-40H,7-10H2,1-2H3/t15-,16+,17-,18-,20-,21-,22+,23+,24-,25-,29+,30+/m1/s1
InChI Key KIOGDCNEFKPDDB-HSKOKGOGSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C30H40O16
Molecular Weight 656.60 g/mol
Exact Mass 656.23163518 g/mol
Topological Polar Surface Area (TPSA) 258.00 Ų
XlogP -2.20
Atomic LogP (AlogP) -2.59
H-Bond Acceptor 16
H-Bond Donor 10
Rotatable Bonds 9

Synonyms

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(2S,4S,5S)-2-(((2R,4S)-4-hydroxy-6-(hydroxymethyl)-2-(4-methoxyphenyl)-8-methyl-5-((2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3,4-dihydro-2H-chromen-7-yl)oxy)-6-(hydroxymethyl)oxane-3,4,5-triol
101395-02-2
Triphyllin A
CHEMBL427819

2D Structure

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2D Structure of Triphyllin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6107 61.07%
Caco-2 - 0.8749 87.49%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.4713 47.13%
OATP2B1 inhibitior - 0.8622 86.22%
OATP1B1 inhibitior + 0.8367 83.67%
OATP1B3 inhibitior + 0.9650 96.50%
MATE1 inhibitior - 0.9212 92.12%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.6311 63.11%
P-glycoprotein inhibitior - 0.5114 51.14%
P-glycoprotein substrate - 0.7289 72.89%
CYP3A4 substrate + 0.6326 63.26%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7567 75.67%
CYP3A4 inhibition - 0.9399 93.99%
CYP2C9 inhibition - 0.9216 92.16%
CYP2C19 inhibition - 0.9153 91.53%
CYP2D6 inhibition - 0.9321 93.21%
CYP1A2 inhibition - 0.8898 88.98%
CYP2C8 inhibition - 0.6074 60.74%
CYP inhibitory promiscuity - 0.8165 81.65%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6573 65.73%
Eye corrosion - 0.9920 99.20%
Eye irritation - 0.9215 92.15%
Skin irritation - 0.8342 83.42%
Skin corrosion - 0.9563 95.63%
Ames mutagenesis + 0.5663 56.63%
Human Ether-a-go-go-Related Gene inhibition + 0.8818 88.18%
Micronuclear + 0.5800 58.00%
Hepatotoxicity - 0.8000 80.00%
skin sensitisation - 0.9141 91.41%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.8801 88.01%
Acute Oral Toxicity (c) III 0.7180 71.80%
Estrogen receptor binding + 0.8095 80.95%
Androgen receptor binding + 0.6293 62.93%
Thyroid receptor binding + 0.5312 53.12%
Glucocorticoid receptor binding - 0.4849 48.49%
Aromatase binding + 0.5924 59.24%
PPAR gamma + 0.6435 64.35%
Honey bee toxicity - 0.8515 85.15%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity - 0.4389 43.89%

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
CHEMBL3137262 O60341 LSD1/CoREST complex 97.67% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.13% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.54% 96.09%
CHEMBL4208 P20618 Proteasome component C5 91.63% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.95% 94.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 90.66% 86.92%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.91% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.92% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.03% 96.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.52% 97.36%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.80% 95.89%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 44445356
LOTUS LTS0050080
wikiData Q105141617