PlantaeDB Logo
Login Sign-up

[(3S,4R,5R,6S)-6-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,14R,16R,20R)-16,20-dihydroxy-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-4,5-dihydroxyoxan-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 80d74602-ef80-4cee-852c-9638b51ad142
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name [(3S,4R,5R,6S)-6-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,14R,16R,20R)-16,20-dihydroxy-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-4,5-dihydroxyoxan-3-yl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H50O12S/c1-15-5-8-32(41-13-15)16(2)26-22(43-32)12-20-25-19(6-7-30(20,26)3)31(4)17(10-21(25)34)9-18(33)11-24(31)42-29-28(36)27(35)23(14-40-29)44-45(37,38)39/h10,15-16,18-29,33-36H,5-9,11-14H2,1-4H3,(H,37,38,39)/t15-,16-,18+,19-,20-,21-,22-,23-,24+,25+,26-,27-,28+,29-,30-,31-,32+/m0/s1
InChI Key MZMUMKMCHKCYBI-HZCIARSBSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C32H50O12S
Molecular Weight 658.80 g/mol
Exact Mass 658.30229820 g/mol
Topological Polar Surface Area (TPSA) 190.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 1.95
H-Bond Acceptor 11
H-Bond Donor 5
Rotatable Bonds 4

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(3S,4R,5R,6S)-6-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,14R,16R,20R)-16,20-dihydroxy-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-4,5-dihydroxyoxan-3-yl] hydrogen sulfate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9003 90.03%
Caco-2 - 0.8647 86.47%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.5185 51.85%
OATP2B1 inhibitior - 0.5812 58.12%
OATP1B1 inhibitior + 0.8381 83.81%
OATP1B3 inhibitior + 0.9327 93.27%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7521 75.21%
BSEP inhibitior + 0.6617 66.17%
P-glycoprotein inhibitior + 0.6918 69.18%
P-glycoprotein substrate + 0.5862 58.62%
CYP3A4 substrate + 0.7526 75.26%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8413 84.13%
CYP3A4 inhibition - 0.8666 86.66%
CYP2C9 inhibition - 0.7720 77.20%
CYP2C19 inhibition - 0.7313 73.13%
CYP2D6 inhibition - 0.8715 87.15%
CYP1A2 inhibition - 0.7457 74.57%
CYP2C8 inhibition + 0.7221 72.21%
CYP inhibitory promiscuity - 0.9130 91.30%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.5700 57.00%
Carcinogenicity (trinary) Non-required 0.4940 49.40%
Eye corrosion - 0.9794 97.94%
Eye irritation - 0.9277 92.77%
Skin irritation - 0.7377 73.77%
Skin corrosion - 0.9070 90.70%
Ames mutagenesis - 0.6108 61.08%
Human Ether-a-go-go-Related Gene inhibition - 0.3889 38.89%
Micronuclear + 0.5600 56.00%
Hepatotoxicity - 0.6625 66.25%
skin sensitisation - 0.8397 83.97%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.6470 64.70%
Acute Oral Toxicity (c) III 0.5502 55.02%
Estrogen receptor binding + 0.7414 74.14%
Androgen receptor binding + 0.7147 71.47%
Thyroid receptor binding - 0.5817 58.17%
Glucocorticoid receptor binding + 0.6179 61.79%
Aromatase binding + 0.6642 66.42%
PPAR gamma + 0.6432 64.32%
Honey bee toxicity - 0.5437 54.37%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5355 53.55%
Fish aquatic toxicity + 0.9911 99.11%

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 96.59% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 94.39% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.64% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 88.23% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.13% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.09% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.39% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 86.26% 92.50%
CHEMBL221 P23219 Cyclooxygenase-1 86.22% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.12% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.79% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.58% 86.33%
CHEMBL332 P03956 Matrix metalloproteinase-1 85.51% 94.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.47% 95.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.70% 97.21%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.49% 97.28%
CHEMBL2581 P07339 Cathepsin D 81.66% 98.95%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.03% 95.50%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.96% 93.04%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.82% 96.95%
CHEMBL5028 O14672 ADAM10 80.28% 97.50%

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

Cross-Links

Top
PubChem 46939243
LOTUS LTS0252952
wikiData Q105175875