PlantaeDB Logo
Login Sign-up

(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(9S,13R,16S)-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-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-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

Top
Internal ID 1bdfa63b-2dc3-422c-8c17-d90d20f188ec
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(9S,13R,16S)-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-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H72O18/c1-19-7-12-45(56-18-19)20(2)30-26(63-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)57-42-39(62-41-36(54)34(52)32(50)28(16-47)59-41)37(55)38(29(17-48)60-42)61-40-35(53)33(51)31(49)27(15-46)58-40/h5,19-20,22-42,46-55H,6-18H2,1-4H3/t19?,20?,22-,23?,24?,25?,26?,27+,28+,29+,30?,31+,32+,33-,34-,35+,36+,37-,38+,39+,40-,41-,42+,43-,44-,45?/m0/s1
InChI Key GOQOGSISVGPQHY-HYJATFRYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C45H72O18
Molecular Weight 901.00 g/mol
Exact Mass 900.47186544 g/mol
Topological Polar Surface Area (TPSA) 276.00 Ų
XlogP 0.30
Atomic LogP (AlogP) -0.81
H-Bond Acceptor 18
H-Bond Donor 10
Rotatable Bonds 9

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(9S,13R,16S)-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-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7196 71.96%
Caco-2 - 0.8880 88.80%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7739 77.39%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9000 90.00%
OATP1B3 inhibitior + 0.8663 86.63%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.8542 85.42%
P-glycoprotein inhibitior + 0.7194 71.94%
P-glycoprotein substrate - 0.5672 56.72%
CYP3A4 substrate + 0.7446 74.46%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.8216 82.16%
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 + 0.7323 73.23%
CYP inhibitory promiscuity - 0.8774 87.74%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5291 52.91%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9139 91.39%
Skin irritation - 0.5662 56.62%
Skin corrosion - 0.9438 94.38%
Ames mutagenesis - 1.0000 100.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7850 78.50%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.9875 98.75%
skin sensitisation - 0.9240 92.40%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.7620 76.20%
Acute Oral Toxicity (c) III 0.4459 44.59%
Estrogen receptor binding + 0.8591 85.91%
Androgen receptor binding + 0.7243 72.43%
Thyroid receptor binding - 0.5724 57.24%
Glucocorticoid receptor binding - 0.4663 46.63%
Aromatase binding + 0.6711 67.11%
PPAR gamma + 0.7258 72.58%
Honey bee toxicity - 0.5674 56.74%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9442 94.42%

Targets

Top

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 98.74% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.69% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 96.18% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.79% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.63% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.69% 97.25%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 91.85% 89.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.95% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.35% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 88.44% 92.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.02% 89.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.89% 96.61%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.82% 95.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.76% 95.89%
CHEMBL237 P41145 Kappa opioid receptor 85.37% 98.10%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.56% 100.00%
CHEMBL1914 P06276 Butyrylcholinesterase 81.98% 95.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.88% 93.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.41% 86.33%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 80.39% 94.08%
CHEMBL2581 P07339 Cathepsin D 80.16% 98.95%

Plants that contains it

Top
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.
There are no matching plants.

Cross-Links

Top
PubChem 6326212
LOTUS LTS0200777
wikiData Q105107114