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2-[5-Hydroxy-6-[2-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-2-(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 c2d1c1a1-786b-4896-8826-84511636c108
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[5-hydroxy-6-[2-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-2-(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/c1-19-29-26(64-45(19)12-7-21(15-46)18-57-45)14-44(56)25-6-5-22-13-23(8-10-42(22,3)24(25)9-11-43(29,44)4)59-41-36(55)38(63-40-35(54)33(52)31(50)27(16-47)60-40)37(28(17-48)61-41)62-39-34(53)32(51)30(49)20(2)58-39/h5,19-21,23-41,46-56H,6-18H2,1-4H3
InChI Key RZEYGJFOLQRQLB-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 -1.60
Atomic LogP (AlogP) -1.70
H-Bond Acceptor 19
H-Bond Donor 11
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[5-Hydroxy-6-[2-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-2-(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 - 0.8903 89.03%
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 + 0.8466 84.66%
OATP1B3 inhibitior + 0.8994 89.94%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.8352 83.52%
P-glycoprotein inhibitior + 0.7317 73.17%
P-glycoprotein substrate + 0.6350 63.50%
CYP3A4 substrate + 0.7300 73.00%
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 + 0.7627 76.27%
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 - 0.9125 91.25%
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 + 0.7786 77.86%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.7875 78.75%
skin sensitisation - 0.9214 92.14%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.8164 81.64%
Acute Oral Toxicity (c) I 0.5904 59.04%
Estrogen receptor binding + 0.8528 85.28%
Androgen receptor binding + 0.7568 75.68%
Thyroid receptor binding - 0.5877 58.77%
Glucocorticoid receptor binding + 0.5627 56.27%
Aromatase binding + 0.6817 68.17%
PPAR gamma + 0.7656 76.56%
Honey bee toxicity - 0.6532 65.32%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5750 57.50%
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 98.82% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.67% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.15% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 93.45% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.08% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.27% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.53% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.49% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 90.05% 91.49%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 89.44% 89.05%
CHEMBL2581 P07339 Cathepsin D 87.94% 98.95%
CHEMBL1914 P06276 Butyrylcholinesterase 87.56% 95.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.04% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.22% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.05% 89.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.92% 96.61%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.51% 94.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.46% 93.56%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.12% 91.24%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.98% 96.90%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.68% 92.94%

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 cochinchinensis

Cross-Links

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PubChem 162912701
LOTUS LTS0068309
wikiData Q105248350