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CID 131863028

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 754e74e2-2585-4372-bb72-f72f3c7b50a7
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxyoxane-3,4,5-triol
SMILES (Canonical) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(CO8)O)O)O)O)O)C)C)C)OC1
SMILES (Isomeric) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(CO8)O)O)O)O)O)C)C)C)OC1
InChI InChI=1S/C38H60O12/c1-18-7-12-38(46-16-18)19(2)28-26(50-38)14-24-22-6-5-20-13-21(8-10-36(20,3)23(22)9-11-37(24,28)4)47-35-32(44)30(42)33(27(15-39)48-35)49-34-31(43)29(41)25(40)17-45-34/h5,18-19,21-35,39-44H,6-17H2,1-4H3
InChI Key SNJAEJPQJPMZDC-UHFFFAOYSA-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 2.00
Atomic LogP (AlogP) 2.00
H-Bond Acceptor 12
H-Bond Donor 6
Rotatable Bonds 5

Synonyms

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88866-99-3
AKOS040762535
2-[4,5-Dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxyoxane-3,4,5-triol

2D Structure

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2D Structure of CID 131863028

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 - 0.8818 88.18%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7376 73.76%
OATP2B1 inhibitior - 0.8667 86.67%
OATP1B1 inhibitior + 0.9036 90.36%
OATP1B3 inhibitior + 0.8994 89.94%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.6900 69.00%
P-glycoprotein inhibitior + 0.6922 69.22%
P-glycoprotein substrate + 0.5336 53.36%
CYP3A4 substrate + 0.7490 74.90%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.8216 82.16%
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 + 0.7244 72.44%
CYP inhibitory promiscuity - 0.9302 93.02%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5116 51.16%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9230 92.30%
Skin irritation + 0.4929 49.29%
Skin corrosion - 0.9426 94.26%
Ames mutagenesis - 0.8670 86.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7215 72.15%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.8875 88.75%
skin sensitisation - 0.9214 92.14%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.8469 84.69%
Acute Oral Toxicity (c) I 0.5904 59.04%
Estrogen receptor binding + 0.8045 80.45%
Androgen receptor binding + 0.7047 70.47%
Thyroid receptor binding - 0.6214 62.14%
Glucocorticoid receptor binding - 0.4867 48.67%
Aromatase binding + 0.6560 65.60%
PPAR gamma + 0.6598 65.98%
Honey bee toxicity - 0.5679 56.79%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5600 56.00%
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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.75% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.19% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 97.60% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.02% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.62% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.10% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.70% 94.45%
CHEMBL1914 P06276 Butyrylcholinesterase 90.18% 95.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.93% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.69% 96.61%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.99% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.84% 89.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 86.75% 89.05%
CHEMBL5255 O00206 Toll-like receptor 4 86.04% 92.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.12% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.30% 100.00%
CHEMBL233 P35372 Mu opioid receptor 82.24% 97.93%
CHEMBL2581 P07339 Cathepsin D 81.76% 98.95%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 81.43% 94.08%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.08% 86.33%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.80% 86.92%
CHEMBL5028 O14672 ADAM10 80.50% 97.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.18% 92.62%
CHEMBL237 P41145 Kappa opioid receptor 80.04% 98.10%

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.
Asparagus aethiopicus

Cross-Links

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PubChem 131863028
LOTUS LTS0124347
wikiData Q105256489