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Aferoside C

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 58bf22a2-1e18-4767-97b3-3f4a490315ae
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2R,3R,4R,5S,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxane-3,4-diol
SMILES (Canonical) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(CO8)(CO)O)O)O)O)C)C)C)OC1
SMILES (Isomeric) C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@](CO8)(CO)O)O)O)O)C)C)C)OC1
InChI InChI=1S/C38H60O12/c1-19-7-12-38(46-16-19)20(2)28-26(50-38)14-25-23-6-5-21-13-22(8-10-35(21,3)24(23)9-11-36(25,28)4)47-33-30(42)29(41)31(27(15-39)48-33)49-34-32(43)37(44,17-40)18-45-34/h5,19-20,22-34,39-44H,6-18H2,1-4H3/t19-,20+,22+,23-,24+,25+,26+,27-,28+,29-,30-,31-,32+,33-,34+,35+,36+,37-,38-/m1/s1
InChI Key HSFUKIRWXZECRI-LMUKXBFDSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H60O12
Molecular Weight 708.90 g/mol
Exact Mass 708.40847734 g/mol
Topological Polar Surface Area (TPSA) 177.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 2.00
H-Bond Acceptor 12
H-Bond Donor 6
Rotatable Bonds 6

Synonyms

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CHEMBL500494

2D Structure

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2D Structure of Aferoside C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7571 75.71%
Caco-2 - 0.8770 87.70%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7376 73.76%
OATP2B1 inhibitior - 0.7313 73.13%
OATP1B1 inhibitior + 0.8951 89.51%
OATP1B3 inhibitior + 0.8994 89.94%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.7248 72.48%
P-glycoprotein inhibitior + 0.7010 70.10%
P-glycoprotein substrate + 0.5866 58.66%
CYP3A4 substrate + 0.7521 75.21%
CYP2C9 substrate - 0.7915 79.15%
CYP2D6 substrate - 0.8348 83.48%
CYP3A4 inhibition - 0.9268 92.68%
CYP2C9 inhibition - 0.9182 91.82%
CYP2C19 inhibition - 0.9234 92.34%
CYP2D6 inhibition - 0.9343 93.43%
CYP1A2 inhibition - 0.9102 91.02%
CYP2C8 inhibition + 0.7590 75.90%
CYP inhibitory promiscuity - 0.9302 93.02%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5116 51.16%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9224 92.24%
Skin irritation + 0.4929 49.29%
Skin corrosion - 0.9426 94.26%
Ames mutagenesis - 0.8470 84.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7332 73.32%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.8625 86.25%
skin sensitisation - 0.9214 92.14%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.6409 64.09%
Acute Oral Toxicity (c) I 0.5904 59.04%
Estrogen receptor binding + 0.7916 79.16%
Androgen receptor binding + 0.7322 73.22%
Thyroid receptor binding - 0.6129 61.29%
Glucocorticoid receptor binding - 0.4805 48.05%
Aromatase binding + 0.6426 64.26%
PPAR gamma + 0.6557 65.57%
Honey bee toxicity - 0.5699 56.99%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9176 91.76%

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
CHEMBL226 P30542 Adenosine A1 receptor 98.97% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.29% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.57% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.00% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 95.26% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.32% 89.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 90.93% 89.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.73% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.53% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.46% 97.25%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.23% 95.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.47% 95.89%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 87.60% 94.08%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 86.49% 86.92%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.20% 92.86%
CHEMBL5255 O00206 Toll-like receptor 4 86.05% 92.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.02% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.77% 86.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.76% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.01% 95.56%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 82.66% 94.62%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 82.47% 98.99%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.18% 94.00%
CHEMBL1914 P06276 Butyrylcholinesterase 82.07% 95.00%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 81.80% 92.32%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.23% 96.90%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.21% 95.71%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 80.91% 90.71%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.84% 96.61%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.36% 97.28%

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.
Costus afer

Cross-Links

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PubChem 10604831
LOTUS LTS0180708
wikiData Q105033019