Nudifloside C

Details

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Internal ID f94b093a-83d5-476a-a6a3-071259ee3835
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name (5R,6S,7S,9S,10R,15S,16E,17S)-16-ethylidene-7-hydroxy-5,9-dimethyl-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,12,18-trioxatricyclo[13.4.0.06,10]nonadec-1(19)-ene-2,13-dione
SMILES (Canonical) CC=C1C2CC(=O)OCC3C(CC(C3C(COC(=O)C2=COC1OC4C(C(C(C(O4)CO)O)O)O)C)O)C
SMILES (Isomeric) C/C=C/1\[C@@H]2CC(=O)OC[C@@H]3[C@H](C[C@@H]([C@H]3[C@H](COC(=O)C2=CO[C@H]1O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)O)C
InChI InChI=1S/C26H38O12/c1-4-13-14-6-19(29)34-9-15-11(2)5-17(28)20(15)12(3)8-35-24(33)16(14)10-36-25(13)38-26-23(32)22(31)21(30)18(7-27)37-26/h4,10-12,14-15,17-18,20-23,25-28,30-32H,5-9H2,1-3H3/b13-4+/t11-,12-,14-,15+,17-,18+,20-,21+,22-,23+,25-,26-/m0/s1
InChI Key AJSGWOXJRVVHLI-KUNQWTTOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H38O12
Molecular Weight 542.60 g/mol
Exact Mass 542.23632664 g/mol
Topological Polar Surface Area (TPSA) 181.00 Ų
XlogP -0.30
Atomic LogP (AlogP) -0.64
H-Bond Acceptor 12
H-Bond Donor 5
Rotatable Bonds 3

Synonyms

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297740-99-9
(5R,6S,7S,9S,10R,15S,16E,17S)-16-Ethylidene-7-hydroxy-5,9-dimethyl-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,12,18-trioxatricyclo[13.4.0.06,10]nonadec-1(19)-ene-2,13-dione
AKOS040762127

2D Structure

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2D Structure of Nudifloside C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7484 74.84%
Caco-2 - 0.8496 84.96%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7718 77.18%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8115 81.15%
OATP1B3 inhibitior + 0.9134 91.34%
MATE1 inhibitior - 0.9212 92.12%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.5000 50.00%
P-glycoprotein inhibitior - 0.5299 52.99%
P-glycoprotein substrate - 0.5409 54.09%
CYP3A4 substrate + 0.6750 67.50%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8887 88.87%
CYP3A4 inhibition - 0.7529 75.29%
CYP2C9 inhibition - 0.9274 92.74%
CYP2C19 inhibition - 0.9221 92.21%
CYP2D6 inhibition - 0.9371 93.71%
CYP1A2 inhibition - 0.8739 87.39%
CYP2C8 inhibition + 0.5537 55.37%
CYP inhibitory promiscuity - 0.9605 96.05%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6599 65.99%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9347 93.47%
Skin irritation - 0.6265 62.65%
Skin corrosion - 0.9498 94.98%
Ames mutagenesis - 0.5032 50.32%
Human Ether-a-go-go-Related Gene inhibition - 0.4048 40.48%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.7816 78.16%
skin sensitisation - 0.9112 91.12%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.7493 74.93%
Acute Oral Toxicity (c) III 0.5503 55.03%
Estrogen receptor binding + 0.7083 70.83%
Androgen receptor binding + 0.6020 60.20%
Thyroid receptor binding - 0.5878 58.78%
Glucocorticoid receptor binding + 0.7311 73.11%
Aromatase binding + 0.5695 56.95%
PPAR gamma + 0.5526 55.26%
Honey bee toxicity - 0.6725 67.25%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9661 96.61%

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
CHEMBL2581 P07339 Cathepsin D 96.99% 98.95%
CHEMBL220 P22303 Acetylcholinesterase 96.56% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.58% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.53% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.44% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.05% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.63% 85.14%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 91.78% 86.92%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.73% 95.56%
CHEMBL4040 P28482 MAP kinase ERK2 90.44% 83.82%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.57% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.34% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 87.01% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.60% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.84% 99.17%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.79% 95.83%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.31% 89.34%
CHEMBL3401 O75469 Pregnane X receptor 80.11% 94.73%

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.
Euonymus japonicus
Jasminum nudiflorum

Cross-Links

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PubChem 10674051
NPASS NPC302797
LOTUS LTS0068989
wikiData Q104913361