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Stavaroside K

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 1c536274-a30e-45e6-ba31-6199db0a7d76
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [(3S,8S,9S,10R,11S,12S,13S,14R,17R)-17-acetyl-11-acetyloxy-8,14-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C55H86O23/c1-13-24(2)49(63)78-48-46(72-29(7)58)47-52(8)17-15-31(20-30(52)14-18-54(47,64)55(65)19-16-32(25(3)57)53(48,55)9)73-36-21-33(66-10)42(26(4)69-36)75-37-22-34(67-11)43(27(5)70-37)76-51-41(62)45(68-12)44(28(6)71-51)77-50-40(61)39(60)38(59)35(23-56)74-50/h13-14,26-28,31-48,50-51,56,59-62,64-65H,15-23H2,1-12H3/b24-13+/t26-,27-,28-,31+,32+,33+,34+,35-,36+,37+,38-,39+,40-,41-,42-,43-,44-,45+,46+,47-,48-,50+,51+,52+,53+,54+,55-/m1/s1
InChI Key FORZJABHGDVWKL-NFDXCPJXSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C55H86O23
Molecular Weight 1115.30 g/mol
Exact Mass 1114.55598899 g/mol
Topological Polar Surface Area (TPSA) 313.00 Ų
XlogP 0.50
Atomic LogP (AlogP) 1.17
H-Bond Acceptor 23
H-Bond Donor 7
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Stavaroside K

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8203 82.03%
Caco-2 - 0.8638 86.38%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8142 81.42%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8281 82.81%
OATP1B3 inhibitior + 0.8977 89.77%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6553 65.53%
BSEP inhibitior + 0.9789 97.89%
P-glycoprotein inhibitior + 0.7466 74.66%
P-glycoprotein substrate + 0.7272 72.72%
CYP3A4 substrate + 0.7390 73.90%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9010 90.10%
CYP3A4 inhibition - 0.8616 86.16%
CYP2C9 inhibition - 0.9127 91.27%
CYP2C19 inhibition - 0.9401 94.01%
CYP2D6 inhibition - 0.9540 95.40%
CYP1A2 inhibition - 0.9162 91.62%
CYP2C8 inhibition + 0.7044 70.44%
CYP inhibitory promiscuity - 0.9614 96.14%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5884 58.84%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.8995 89.95%
Skin irritation + 0.5519 55.19%
Skin corrosion - 0.9405 94.05%
Ames mutagenesis - 0.7270 72.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7845 78.45%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.7348 73.48%
skin sensitisation - 0.9309 93.09%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.7778 77.78%
Acute Oral Toxicity (c) I 0.4167 41.67%
Estrogen receptor binding + 0.7751 77.51%
Androgen receptor binding + 0.7495 74.95%
Thyroid receptor binding + 0.6670 66.70%
Glucocorticoid receptor binding + 0.8154 81.54%
Aromatase binding + 0.6937 69.37%
PPAR gamma + 0.8346 83.46%
Honey bee toxicity - 0.6053 60.53%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5155 51.55%
Fish aquatic toxicity + 0.9263 92.63%

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 99.16% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.85% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.74% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.03% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.32% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.19% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 92.32% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.37% 86.33%
CHEMBL1937 Q92769 Histone deacetylase 2 89.94% 94.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.24% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.75% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.31% 94.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.30% 92.94%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.94% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.27% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.95% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 83.47% 92.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.90% 100.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 82.89% 95.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.77% 93.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.47% 97.36%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.32% 91.24%
CHEMBL2243 O00519 Anandamide amidohydrolase 81.15% 97.53%
CHEMBL5028 O14672 ADAM10 80.76% 97.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.29% 95.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.25% 91.07%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.23% 94.33%

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.
Orbea variegata

Cross-Links

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PubChem 101923696
LOTUS LTS0257502
wikiData Q105105036