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2-[(8,16-Dihydroxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3'-yl)methoxy]-6-(hydroxymethyl)oxane-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 4e1a56e6-dfd4-4cc2-b819-62a27242eb88
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[(8,16-dihydroxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3'-yl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H52O10/c1-17-32(11-6-18(16-41-32)15-40-29-28(38)27(37)26(36)24(14-34)42-29)43-25-13-23-21-5-4-19-12-20(35)7-9-30(19,2)22(21)8-10-31(23,3)33(17,25)39/h4,17-18,20-29,34-39H,5-16H2,1-3H3
InChI Key IDAXGESIJFKILO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H52O10
Molecular Weight 608.80 g/mol
Exact Mass 608.35604785 g/mol
Topological Polar Surface Area (TPSA) 158.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 1.63
H-Bond Acceptor 10
H-Bond Donor 6
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[(8,16-Dihydroxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3'-yl)methoxy]-6-(hydroxymethyl)oxane-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 - 0.8628 86.28%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7376 73.76%
OATP2B1 inhibitior - 0.5815 58.15%
OATP1B1 inhibitior + 0.8484 84.84%
OATP1B3 inhibitior + 0.8994 89.94%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior - 0.6090 60.90%
P-glycoprotein inhibitior + 0.6325 63.25%
P-glycoprotein substrate + 0.6713 67.13%
CYP3A4 substrate + 0.7337 73.37%
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 + 0.8107 81.07%
CYP inhibitory promiscuity - 0.9302 93.02%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5116 51.16%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9395 93.95%
Skin irritation + 0.4929 49.29%
Skin corrosion - 0.9426 94.26%
Ames mutagenesis - 0.7670 76.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7236 72.36%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.7851 78.51%
skin sensitisation - 0.9214 92.14%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.8292 82.92%
Acute Oral Toxicity (c) I 0.5904 59.04%
Estrogen receptor binding + 0.6796 67.96%
Androgen receptor binding + 0.7768 77.68%
Thyroid receptor binding - 0.5996 59.96%
Glucocorticoid receptor binding + 0.5718 57.18%
Aromatase binding + 0.6827 68.27%
PPAR gamma + 0.5579 55.79%
Honey bee toxicity - 0.6656 66.56%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.5900 59.00%
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 98.61% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.02% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 97.76% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.16% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.20% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.69% 100.00%
CHEMBL1914 P06276 Butyrylcholinesterase 92.62% 95.00%
CHEMBL2996 Q05655 Protein kinase C delta 90.37% 97.79%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 90.07% 89.05%
CHEMBL2581 P07339 Cathepsin D 88.73% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 87.80% 91.49%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.31% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.35% 86.33%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.41% 96.61%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.84% 96.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.34% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 83.32% 94.75%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 83.28% 94.23%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.58% 96.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.58% 95.50%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.40% 93.04%
CHEMBL1871 P10275 Androgen Receptor 81.33% 96.43%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.07% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.68% 93.56%
CHEMBL5255 O00206 Toll-like receptor 4 80.49% 92.50%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 80.16% 96.39%

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.
Trillium erectum

Cross-Links

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PubChem 74397938
LOTUS LTS0009859
wikiData Q105111260