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Nandinin

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 d8769102-ccfb-42ee-b4d8-c9f839584591
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name [(2R,3S,4R,5R,6S)-6-[4-[cyano(hydroxy)methyl]phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES (Canonical) C1=CC(=CC=C1C(C#N)O)OC2C(C(C(C(O2)CO)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)O
SMILES (Isomeric) C1=CC(=CC=C1C(C#N)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O
InChI InChI=1S/C23H23NO10/c24-10-17(28)13-3-5-14(6-4-13)32-23-21(31)20(30)22(18(11-25)33-23)34-19(29)8-2-12-1-7-15(26)16(27)9-12/h1-9,17-18,20-23,25-28,30-31H,11H2/b8-2+/t17?,18-,20-,21-,22-,23-/m1/s1
InChI Key OTBWOFBYEYFNNC-YDWCALSJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H23NO10
Molecular Weight 473.40 g/mol
Exact Mass 473.13219593 g/mol
Topological Polar Surface Area (TPSA) 190.00 Ų
XlogP 0.30
Atomic LogP (AlogP) 0.10
H-Bond Acceptor 11
H-Bond Donor 6
Rotatable Bonds 7

Synonyms

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91919-94-7
C23H23NO10
C23-H23-N-O10
2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, 4'-ester with 4-(beta-D-glucopyranosyloxy)-alpha-hydroxybenzeneacetonitrile
Benzeneacetonitrile, 4-((4-O-(3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)-beta-D-glucopyranosyl)oxy)-alpha-hydroxy-

2D Structure

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2D Structure of Nandinin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4603 46.03%
Caco-2 - 0.8802 88.02%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7369 73.69%
OATP2B1 inhibitior - 0.8486 84.86%
OATP1B1 inhibitior + 0.9143 91.43%
OATP1B3 inhibitior + 0.9514 95.14%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.5504 55.04%
P-glycoprotein inhibitior - 0.5000 50.00%
P-glycoprotein substrate - 0.7957 79.57%
CYP3A4 substrate + 0.6166 61.66%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8624 86.24%
CYP3A4 inhibition - 0.7274 72.74%
CYP2C9 inhibition - 0.7031 70.31%
CYP2C19 inhibition - 0.7565 75.65%
CYP2D6 inhibition - 0.8320 83.20%
CYP1A2 inhibition - 0.7547 75.47%
CYP2C8 inhibition + 0.5462 54.62%
CYP inhibitory promiscuity + 0.5906 59.06%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.7421 74.21%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.8837 88.37%
Skin irritation - 0.8285 82.85%
Skin corrosion - 0.9671 96.71%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4517 45.17%
Micronuclear + 0.5974 59.74%
Hepatotoxicity - 0.7625 76.25%
skin sensitisation - 0.7864 78.64%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.9102 91.02%
Acute Oral Toxicity (c) III 0.6759 67.59%
Estrogen receptor binding + 0.6448 64.48%
Androgen receptor binding + 0.6447 64.47%
Thyroid receptor binding - 0.5196 51.96%
Glucocorticoid receptor binding + 0.5800 58.00%
Aromatase binding + 0.5728 57.28%
PPAR gamma + 0.6809 68.09%
Honey bee toxicity - 0.5494 54.94%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.8032 80.32%

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 99.85% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.74% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 95.60% 96.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 94.40% 86.92%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.51% 89.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.93% 99.15%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 92.88% 94.80%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.50% 99.17%
CHEMBL4208 P20618 Proteasome component C5 91.96% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.14% 86.33%
CHEMBL3194 P02766 Transthyretin 90.50% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.09% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 88.77% 95.93%
CHEMBL3401 O75469 Pregnane X receptor 88.46% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.35% 95.56%
CHEMBL2581 P07339 Cathepsin D 85.94% 98.95%
CHEMBL3437 Q16853 Amine oxidase, copper containing 85.81% 94.00%
CHEMBL1951 P21397 Monoamine oxidase A 84.68% 91.49%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.61% 94.45%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 83.83% 94.97%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 82.45% 96.37%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.41% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.37% 95.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.07% 92.62%

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.
Nandina domestica

Cross-Links

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PubChem 6442984
NPASS NPC87241
LOTUS LTS0064303
wikiData Q105199478