PlantaeDB Logo
Login Sign-up

Solasteroside A

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 7e8a8abd-aff5-4577-b7bd-1ebd75ae1bd6
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [(3S,5S,6R,8R,10R,13S,14R,17S)-6-[(2R,3R,4S,5R,6R)-4-[(2R,3R,4S,5S)-5-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C56H92O26S/c1-22(2)11-10-16-56(9,68)34-13-12-29-28-20-32(31-19-27(82-83(69,70)71)14-17-54(31,7)30(28)15-18-55(29,34)8)77-51-45(67)46(38(60)26(6)75-51)79-52-47(80-49-43(65)40(62)35(57)23(3)73-49)39(61)33(21-72-52)78-53-48(42(64)37(59)25(5)76-53)81-50-44(66)41(63)36(58)24(4)74-50/h11,15,23-29,31-53,57-68H,10,12-14,16-21H2,1-9H3,(H,69,70,71)/t23-,24+,25+,26-,27+,28-,29-,31-,32-,33+,34+,35-,36+,37+,38-,39+,40+,41-,42-,43-,44+,45-,46+,47-,48+,49+,50+,51+,52-,53-,54+,55+,56+/m1/s1
InChI Key ALKLZDCICOVLRU-XRWFCVDMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C56H92O26S
Molecular Weight 1213.40 g/mol
Exact Mass 1212.55975421 g/mol
Topological Polar Surface Area (TPSA) 407.00 Ų
XlogP -1.20
Atomic LogP (AlogP) -0.91
H-Bond Acceptor 25
H-Bond Donor 13
Rotatable Bonds 16

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Solasteroside A

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8598 85.98%
Caco-2 - 0.8717 87.17%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.5351 53.51%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8309 83.09%
OATP1B3 inhibitior + 0.9230 92.30%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9543 95.43%
P-glycoprotein inhibitior + 0.7446 74.46%
P-glycoprotein substrate + 0.6435 64.35%
CYP3A4 substrate + 0.7414 74.14%
CYP2C9 substrate - 0.8002 80.02%
CYP2D6 substrate - 0.8565 85.65%
CYP3A4 inhibition - 0.8512 85.12%
CYP2C9 inhibition - 0.7548 75.48%
CYP2C19 inhibition - 0.7315 73.15%
CYP2D6 inhibition - 0.8696 86.96%
CYP1A2 inhibition - 0.7531 75.31%
CYP2C8 inhibition + 0.7774 77.74%
CYP inhibitory promiscuity - 0.8650 86.50%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.6100 61.00%
Carcinogenicity (trinary) Non-required 0.5713 57.13%
Eye corrosion - 0.9793 97.93%
Eye irritation - 0.9007 90.07%
Skin irritation - 0.7429 74.29%
Skin corrosion - 0.9020 90.20%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7423 74.23%
Micronuclear + 0.5800 58.00%
Hepatotoxicity - 0.5615 56.15%
skin sensitisation - 0.8415 84.15%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.9554 95.54%
Acute Oral Toxicity (c) III 0.5752 57.52%
Estrogen receptor binding + 0.8168 81.68%
Androgen receptor binding + 0.7202 72.02%
Thyroid receptor binding + 0.5991 59.91%
Glucocorticoid receptor binding + 0.7960 79.60%
Aromatase binding + 0.6239 62.39%
PPAR gamma + 0.8407 84.07%
Honey bee toxicity - 0.6149 61.49%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.9925 99.25%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.64% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.74% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 95.57% 95.93%
CHEMBL2179 P04062 Beta-glucocerebrosidase 93.25% 85.31%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.20% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.90% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.09% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.54% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.24% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.86% 96.09%
CHEMBL2581 P07339 Cathepsin D 89.84% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.97% 89.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 88.41% 97.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.32% 92.94%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.84% 97.36%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.51% 95.89%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 85.93% 95.52%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.27% 96.90%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.23% 95.71%
CHEMBL340 P08684 Cytochrome P450 3A4 84.77% 91.19%
CHEMBL5028 O14672 ADAM10 83.72% 97.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.89% 100.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.72% 97.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.72% 96.00%
CHEMBL1937 Q92769 Histone deacetylase 2 81.36% 94.75%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.09% 94.33%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.48% 86.92%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.39% 92.88%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.25% 92.78%

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 163103374
LOTUS LTS0227905
wikiData Q104914177