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Cistantubuloside 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 1e34f358-b705-4c52-890a-09675e709e2b
Taxonomy Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
IUPAC Name [(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(4-hydroxyphenyl)ethoxy]-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H48O19/c1-16-26(42)29(45)28(44)23(52-16)14-50-34-32(48)36(49-11-10-17-2-6-19(38)7-3-17)54-24(15-51-35-31(47)30(46)27(43)22(13-37)53-35)33(34)55-25(41)9-5-18-4-8-20(39)21(40)12-18/h2-9,12,16,22-24,26-40,42-48H,10-11,13-15H2,1H3/b9-5+/t16-,22+,23-,24+,26-,27+,28-,29+,30-,31+,32+,33+,34+,35+,36+/m0/s1
InChI Key RAGSKBDEAMAYRG-VQBKRXHASA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H48O19
Molecular Weight 784.80 g/mol
Exact Mass 784.27897930 g/mol
Topological Polar Surface Area (TPSA) 304.00 Ų
XlogP -1.80
Atomic LogP (AlogP) -2.85
H-Bond Acceptor 19
H-Bond Donor 11
Rotatable Bonds 14

Synonyms

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((2R,3R,4R,5R,6R)-5-hydroxy-6-(2-(4-hydroxyphenyl)ethoxy)-2-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)-4-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)methoxy)oxan-3-yl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
[(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(4-hydroxyphenyl)ethoxy]-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
RefChem:126490
CHEMBL590372

2D Structure

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2D Structure of Cistantubuloside A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7707 77.07%
Caco-2 - 0.8980 89.80%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.8857 88.57%
Subcellular localzation Mitochondria 0.7965 79.65%
OATP2B1 inhibitior - 0.8586 85.86%
OATP1B1 inhibitior + 0.8500 85.00%
OATP1B3 inhibitior + 0.9535 95.35%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8725 87.25%
P-glycoprotein inhibitior - 0.4492 44.92%
P-glycoprotein substrate - 0.5304 53.04%
CYP3A4 substrate + 0.6585 65.85%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8707 87.07%
CYP3A4 inhibition - 0.9197 91.97%
CYP2C9 inhibition - 0.7441 74.41%
CYP2C19 inhibition - 0.8540 85.40%
CYP2D6 inhibition - 0.9182 91.82%
CYP1A2 inhibition - 0.8450 84.50%
CYP2C8 inhibition + 0.7696 76.96%
CYP inhibitory promiscuity - 0.6860 68.60%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6611 66.11%
Eye corrosion - 0.9927 99.27%
Eye irritation - 0.9177 91.77%
Skin irritation - 0.8236 82.36%
Skin corrosion - 0.9542 95.42%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7058 70.58%
Micronuclear - 0.7000 70.00%
Hepatotoxicity - 0.9375 93.75%
skin sensitisation - 0.8343 83.43%
Respiratory toxicity - 0.6444 64.44%
Reproductive toxicity + 0.5889 58.89%
Mitochondrial toxicity - 0.6875 68.75%
Nephrotoxicity - 0.9484 94.84%
Acute Oral Toxicity (c) III 0.7685 76.85%
Estrogen receptor binding + 0.7863 78.63%
Androgen receptor binding - 0.6630 66.30%
Thyroid receptor binding - 0.5150 51.50%
Glucocorticoid receptor binding - 0.4942 49.42%
Aromatase binding + 0.5252 52.52%
PPAR gamma + 0.6869 68.69%
Honey bee toxicity - 0.6792 67.92%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.8094 80.94%

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 99.54% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.94% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.56% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 95.15% 91.49%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.61% 99.17%
CHEMBL2581 P07339 Cathepsin D 94.58% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.50% 89.00%
CHEMBL3194 P02766 Transthyretin 93.01% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 93.00% 94.73%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 92.71% 96.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.37% 96.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 91.14% 86.92%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 87.87% 94.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.02% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 84.87% 95.93%
CHEMBL4208 P20618 Proteasome component C5 83.70% 90.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.00% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.95% 94.45%
CHEMBL3437 Q16853 Amine oxidase, copper containing 82.30% 94.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 82.28% 94.80%
CHEMBL5255 O00206 Toll-like receptor 4 81.61% 92.50%

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 46228754
LOTUS LTS0264033
wikiData Q105232602