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2-[4,5-Dihydroxy-2-[4-[16-hydroxy-6-methoxy-7,9,13-trimethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

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 3dbeb242-8ace-4b75-8830-b3405f0490a9
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[4,5-dihydroxy-2-[4-[16-hydroxy-6-methoxy-7,9,13-trimethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H76O19/c1-19(18-59-43-40(37(55)34(52)29(17-48)62-43)64-41-38(56)35(53)32(50)21(3)60-41)9-12-46(58-6)20(2)31-27(65-46)15-26-24-8-7-22-13-23(49)14-30(45(22,5)25(24)10-11-44(26,31)4)63-42-39(57)36(54)33(51)28(16-47)61-42/h7,19-21,23-43,47-57H,8-18H2,1-6H3
InChI Key AVEBJFCODIGWGF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H76O19
Molecular Weight 933.10 g/mol
Exact Mass 932.49808019 g/mol
Topological Polar Surface Area (TPSA) 296.00 Ų
XlogP 0.00
Atomic LogP (AlogP) -1.21
H-Bond Acceptor 19
H-Bond Donor 11
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[4,5-Dihydroxy-2-[4-[16-hydroxy-6-methoxy-7,9,13-trimethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7474 74.74%
Caco-2 - 0.8877 88.77%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.7129 71.29%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8609 86.09%
OATP1B3 inhibitior + 0.9262 92.62%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.6622 66.22%
P-glycoprotein inhibitior + 0.7454 74.54%
P-glycoprotein substrate + 0.6626 66.26%
CYP3A4 substrate + 0.7512 75.12%
CYP2C9 substrate - 0.8025 80.25%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition - 0.9441 94.41%
CYP2C9 inhibition - 0.9179 91.79%
CYP2C19 inhibition - 0.9105 91.05%
CYP2D6 inhibition - 0.9346 93.46%
CYP1A2 inhibition - 0.9105 91.05%
CYP2C8 inhibition + 0.7362 73.62%
CYP inhibitory promiscuity - 0.9390 93.90%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5094 50.94%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9082 90.82%
Skin irritation - 0.5613 56.13%
Skin corrosion - 0.9417 94.17%
Ames mutagenesis - 0.9070 90.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7663 76.63%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.7570 75.70%
skin sensitisation - 0.9128 91.28%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.8711 87.11%
Acute Oral Toxicity (c) I 0.5855 58.55%
Estrogen receptor binding + 0.8120 81.20%
Androgen receptor binding + 0.7370 73.70%
Thyroid receptor binding - 0.5557 55.57%
Glucocorticoid receptor binding + 0.6348 63.48%
Aromatase binding + 0.6809 68.09%
PPAR gamma + 0.7640 76.40%
Honey bee toxicity - 0.5953 59.53%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.8517 85.17%

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 98.66% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.16% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 98.11% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.33% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.65% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.77% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.44% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.69% 93.56%
CHEMBL3401 O75469 Pregnane X receptor 89.28% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.26% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.21% 94.45%
CHEMBL2581 P07339 Cathepsin D 86.99% 98.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.20% 96.61%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 86.07% 98.46%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.00% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.75% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.96% 96.00%
CHEMBL1871 P10275 Androgen Receptor 83.32% 96.43%
CHEMBL2094135 Q96BI3 Gamma-secretase 83.19% 98.05%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.74% 92.86%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.67% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.04% 99.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.02% 97.14%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.24% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 80.16% 92.50%

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.
Allium ascalonicum

Cross-Links

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PubChem 163085297
LOTUS LTS0171178
wikiData Q104919397