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2-[2-(2,8-Dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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 0ca822ba-a915-4ed3-bee6-c85e7c8cdb9f
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[2-(2,8-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H72O19/c1-19-8-13-44(57-18-19)21(3)45(56)28(64-44)15-43(55)25-7-6-22-14-23(9-11-41(22,4)24(25)10-12-42(43,45)5)59-40-37(63-38-34(53)32(51)29(48)20(2)58-38)36(31(50)27(17-47)61-40)62-39-35(54)33(52)30(49)26(16-46)60-39/h6,19-21,23-40,46-56H,7-18H2,1-5H3
InChI Key NANDDVAWBJGZEL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H72O19
Molecular Weight 917.00 g/mol
Exact Mass 916.46678006 g/mol
Topological Polar Surface Area (TPSA) 296.00 Ų
XlogP -0.90
Atomic LogP (AlogP) -1.56
H-Bond Acceptor 19
H-Bond Donor 11
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[2-(2,8-Dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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 + 0.7571 75.71%
Caco-2 - 0.8880 88.80%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.7376 73.76%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8538 85.38%
OATP1B3 inhibitior + 0.8994 89.94%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.8947 89.47%
P-glycoprotein inhibitior + 0.7309 73.09%
P-glycoprotein substrate + 0.6048 60.48%
CYP3A4 substrate + 0.7327 73.27%
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 + 0.7424 74.24%
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 - 0.9095 90.95%
Skin irritation + 0.4929 49.29%
Skin corrosion - 0.9426 94.26%
Ames mutagenesis - 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7350 73.50%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.8500 85.00%
skin sensitisation - 0.9214 92.14%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.5641 56.41%
Acute Oral Toxicity (c) I 0.5904 59.04%
Estrogen receptor binding + 0.8396 83.96%
Androgen receptor binding + 0.7682 76.82%
Thyroid receptor binding - 0.5347 53.47%
Glucocorticoid receptor binding + 0.5373 53.73%
Aromatase binding + 0.6555 65.55%
PPAR gamma + 0.7689 76.89%
Honey bee toxicity - 0.6481 64.81%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5300 53.00%
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 97.86% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.06% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 95.94% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.57% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.38% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.18% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.61% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.11% 86.33%
CHEMBL5255 O00206 Toll-like receptor 4 87.95% 92.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.09% 94.45%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.02% 95.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.73% 95.89%
CHEMBL2243 O00519 Anandamide amidohydrolase 85.57% 97.53%
CHEMBL2581 P07339 Cathepsin D 83.94% 98.95%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.48% 95.71%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 83.41% 94.23%
CHEMBL259 P32245 Melanocortin receptor 4 83.19% 95.38%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.08% 96.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.93% 96.61%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.07% 93.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.02% 97.36%

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.
Ophiopogon japonicus

Cross-Links

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PubChem 162950637
LOTUS LTS0171460
wikiData Q105176421