PlantaeDB Logo
Login Sign-up

[(3S,4R,5R,6S)-4-hydroxy-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] hydrogen sulfate

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 f0947c53-3245-4103-8464-0b8e80b0eba0
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name [(3S,4R,5R,6S)-4-hydroxy-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H60O15S/c1-17-8-11-38(48-15-17)18(2)28-25(52-38)14-24-22-7-6-20-12-21(39)13-27(37(20,5)23(22)9-10-36(24,28)4)50-35-33(30(41)26(16-47-35)53-54(44,45)46)51-34-32(43)31(42)29(40)19(3)49-34/h6,17-19,21-35,39-43H,7-16H2,1-5H3,(H,44,45,46)/t17-,18+,19+,21-,22-,23+,24+,25+,26+,27-,28+,29+,30+,31-,32-,33-,34+,35+,36+,37+,38-/m1/s1
InChI Key BNCGZDLLODINHG-QUNJDNMZSA-N
Popularity 4 references in papers

Physical and Chemical Properties

Top
Molecular Formula C38H60O15S
Molecular Weight 788.90 g/mol
Exact Mass 788.36529238 g/mol
Topological Polar Surface Area (TPSA) 229.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 1.83
H-Bond Acceptor 14
H-Bond Donor 6
Rotatable Bonds 6

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(3S,4R,5R,6S)-4-hydroxy-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] hydrogen sulfate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8512 85.12%
Caco-2 - 0.8812 88.12%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.4936 49.36%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8618 86.18%
OATP1B3 inhibitior + 0.9338 93.38%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7521 75.21%
BSEP inhibitior + 0.8463 84.63%
P-glycoprotein inhibitior + 0.7371 73.71%
P-glycoprotein substrate + 0.6489 64.89%
CYP3A4 substrate + 0.7593 75.93%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8413 84.13%
CYP3A4 inhibition - 0.9057 90.57%
CYP2C9 inhibition - 0.7714 77.14%
CYP2C19 inhibition - 0.7282 72.82%
CYP2D6 inhibition - 0.8703 87.03%
CYP1A2 inhibition - 0.7506 75.06%
CYP2C8 inhibition + 0.7598 75.98%
CYP inhibitory promiscuity - 0.9118 91.18%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.5800 58.00%
Carcinogenicity (trinary) Non-required 0.5115 51.15%
Eye corrosion - 0.9788 97.88%
Eye irritation - 0.9186 91.86%
Skin irritation - 0.7387 73.87%
Skin corrosion - 0.9061 90.61%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7473 74.73%
Micronuclear + 0.5600 56.00%
Hepatotoxicity - 0.7375 73.75%
skin sensitisation - 0.8384 83.84%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.7747 77.47%
Acute Oral Toxicity (c) III 0.5572 55.72%
Estrogen receptor binding + 0.8070 80.70%
Androgen receptor binding + 0.7323 73.23%
Thyroid receptor binding - 0.5857 58.57%
Glucocorticoid receptor binding + 0.6247 62.47%
Aromatase binding + 0.6689 66.89%
PPAR gamma + 0.7183 71.83%
Honey bee toxicity - 0.5405 54.05%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5445 54.45%
Fish aquatic toxicity + 0.9893 98.93%

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 96.96% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 96.73% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 94.51% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.80% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.79% 97.09%
CHEMBL332 P03956 Matrix metalloproteinase-1 92.32% 94.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.30% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.34% 91.11%
CHEMBL5255 O00206 Toll-like receptor 4 89.28% 92.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.40% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 87.54% 90.17%
CHEMBL2581 P07339 Cathepsin D 87.53% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.46% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.77% 96.00%
CHEMBL255 P29275 Adenosine A2b receptor 85.33% 98.59%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.27% 97.28%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.10% 94.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.69% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.49% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 83.29% 94.73%
CHEMBL1871 P10275 Androgen Receptor 82.29% 96.43%
CHEMBL5028 O14672 ADAM10 82.04% 97.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.52% 94.45%
CHEMBL2179 P04062 Beta-glucocerebrosidase 80.02% 85.31%

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.
Dracaena angustifolia
Dracaena concinna
Ophiopogon japonicus

Cross-Links

Top
PubChem 102317037
LOTUS LTS0203402
wikiData Q104938713