Chilianoside J

Details

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Internal ID ef382c33-3b6f-4a82-8db7-8b67442b3d56
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(2R,3S,4S,5R,6R)-6-[[(1S,2R,3R,5S,8R,9S,10R,13R,14R,17S)-1,2-dihydroxy-17-[(2R)-2-hydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILES (Canonical) CC(=C)CCCC(C)(C1CCC2(C1CCC3C2(CCC4C3(C(C(C(C4(C)C)OC5C(C(C(C(O5)COC(=O)C)O)O)O)O)O)C)C)C)O
SMILES (Isomeric) CC(=C)CCC[C@](C)([C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3([C@@H]([C@H]([C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C)O)O)O)O)O)C)C)C)O
InChI InChI=1S/C38H64O10/c1-20(2)11-10-16-37(8,45)23-14-17-35(6)22(23)12-13-26-36(35,7)18-15-25-34(4,5)32(30(43)31(44)38(25,26)9)48-33-29(42)28(41)27(40)24(47-33)19-46-21(3)39/h22-33,40-45H,1,10-19H2,2-9H3/t22-,23+,24-,25+,26+,27-,28+,29-,30-,31-,32+,33+,35-,36-,37-,38+/m1/s1
InChI Key JNNDONYYXNKLJS-IPFLRGSJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H64O10
Molecular Weight 680.90 g/mol
Exact Mass 680.44994823 g/mol
Topological Polar Surface Area (TPSA) 166.00 Ų
XlogP 5.10
Atomic LogP (AlogP) 3.87
H-Bond Acceptor 10
H-Bond Donor 6
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Chilianoside J

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8843 88.43%
Caco-2 - 0.8722 87.22%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7991 79.91%
OATP2B1 inhibitior - 0.7264 72.64%
OATP1B1 inhibitior + 0.8132 81.32%
OATP1B3 inhibitior + 0.8467 84.67%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7818 78.18%
BSEP inhibitior - 0.5704 57.04%
P-glycoprotein inhibitior + 0.7696 76.96%
P-glycoprotein substrate - 0.6337 63.37%
CYP3A4 substrate + 0.7171 71.71%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8900 89.00%
CYP3A4 inhibition - 0.8568 85.68%
CYP2C9 inhibition - 0.7252 72.52%
CYP2C19 inhibition - 0.7966 79.66%
CYP2D6 inhibition - 0.9332 93.32%
CYP1A2 inhibition - 0.7767 77.67%
CYP2C8 inhibition + 0.6378 63.78%
CYP inhibitory promiscuity - 0.9111 91.11%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7225 72.25%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9138 91.38%
Skin irritation + 0.5495 54.95%
Skin corrosion - 0.9409 94.09%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6872 68.72%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.6300 63.00%
skin sensitisation - 0.8713 87.13%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.8102 81.02%
Acute Oral Toxicity (c) III 0.4191 41.91%
Estrogen receptor binding + 0.6795 67.95%
Androgen receptor binding + 0.7415 74.15%
Thyroid receptor binding - 0.6173 61.73%
Glucocorticoid receptor binding + 0.6296 62.96%
Aromatase binding + 0.6816 68.16%
PPAR gamma + 0.6703 67.03%
Honey bee toxicity - 0.7009 70.09%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9890 98.90%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.71% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.02% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.07% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.64% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 94.22% 91.49%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.44% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.24% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.91% 86.33%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.85% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.25% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.36% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.30% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 86.69% 92.50%
CHEMBL3401 O75469 Pregnane X receptor 84.15% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.58% 99.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.41% 96.95%
CHEMBL5028 O14672 ADAM10 83.09% 97.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.48% 93.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.26% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.87% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.18% 95.56%

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.
Rhoiptelea chiliantha

Cross-Links

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PubChem 100953195
LOTUS LTS0024240
wikiData Q105132011