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2-[3,5-Dihydroxy-2-(hydroxymethyl)-6-(8-hydroxy-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-4-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 b5cc2059-b02d-4eb7-b57b-7707173d951c
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[3,5-dihydroxy-2-(hydroxymethyl)-6-(8-hydroxy-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-4-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H62O13/c1-18-8-13-38(47-17-18)20(3)39(46)27(52-38)15-25-23-7-6-21-14-22(9-11-36(21,4)24(23)10-12-37(25,39)5)49-35-32(45)33(29(42)26(16-40)50-35)51-34-31(44)30(43)28(41)19(2)48-34/h6,18-20,22-35,40-46H,7-17H2,1-5H3
InChI Key PESPHCXEIPYBIA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H62O13
Molecular Weight 738.90 g/mol
Exact Mass 738.41904203 g/mol
Topological Polar Surface Area (TPSA) 197.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 1.50
H-Bond Acceptor 13
H-Bond Donor 7
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[3,5-Dihydroxy-2-(hydroxymethyl)-6-(8-hydroxy-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-4-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 + 0.7196 71.96%
Caco-2 - 0.8825 88.25%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.7739 77.39%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8541 85.41%
OATP1B3 inhibitior + 0.8663 86.63%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior - 0.5108 51.08%
P-glycoprotein inhibitior + 0.7156 71.56%
P-glycoprotein substrate + 0.6265 62.65%
CYP3A4 substrate + 0.7352 73.52%
CYP2C9 substrate - 0.7915 79.15%
CYP2D6 substrate - 0.8348 83.48%
CYP3A4 inhibition - 0.9460 94.60%
CYP2C9 inhibition - 0.9118 91.18%
CYP2C19 inhibition - 0.9113 91.13%
CYP2D6 inhibition - 0.9360 93.60%
CYP1A2 inhibition - 0.8848 88.48%
CYP2C8 inhibition + 0.7752 77.52%
CYP inhibitory promiscuity - 0.8774 87.74%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5291 52.91%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9202 92.02%
Skin irritation - 0.5662 56.62%
Skin corrosion - 0.9438 94.38%
Ames mutagenesis - 0.9070 90.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6791 67.91%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.9625 96.25%
skin sensitisation - 0.9240 92.40%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.7325 73.25%
Acute Oral Toxicity (c) III 0.4459 44.59%
Estrogen receptor binding + 0.7896 78.96%
Androgen receptor binding + 0.7614 76.14%
Thyroid receptor binding - 0.6229 62.29%
Glucocorticoid receptor binding - 0.5075 50.75%
Aromatase binding + 0.6649 66.49%
PPAR gamma + 0.6906 69.06%
Honey bee toxicity - 0.6030 60.30%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9442 94.42%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.59% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.47% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 97.51% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.97% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.81% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.85% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.01% 86.33%
CHEMBL2243 O00519 Anandamide amidohydrolase 89.84% 97.53%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.26% 89.00%
CHEMBL1914 P06276 Butyrylcholinesterase 89.11% 95.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.57% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.34% 95.89%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 87.39% 91.71%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 86.48% 94.23%
CHEMBL1937 Q92769 Histone deacetylase 2 85.98% 94.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.68% 95.89%
CHEMBL1951 P21397 Monoamine oxidase A 85.42% 91.49%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 85.33% 86.92%
CHEMBL2581 P07339 Cathepsin D 84.60% 98.95%
CHEMBL5255 O00206 Toll-like receptor 4 84.32% 92.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.15% 96.61%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.01% 95.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.70% 93.56%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 83.55% 94.08%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.85% 97.50%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 81.81% 89.05%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.65% 92.62%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.59% 96.95%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 80.81% 94.62%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 80.38% 96.39%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.01% 93.04%

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.
Dracaena arborea

Cross-Links

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PubChem 56667618
LOTUS LTS0242865
wikiData Q105207324