PlantaeDB Logo
Login Sign-up

[(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(1S)-1-hydroxy-1-[(2R,3S)-3-(2-methylpropyl)oxiran-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-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 c0e85e2f-d14a-49fd-bdaa-9a40c54ac420
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(1S)-1-hydroxy-1-[(2R,3S)-3-(2-methylpropyl)oxiran-2-yl]ethyl]-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) CC1C(C(C(C(O1)OC2C(C(COC2OC3C(C(OC(C3O)OC4CC5C6CCC(C6(CC=C5C7(C4CC(CC7)OS(=O)(=O)O)C)C)C(C)(C8C(O8)CC(C)C)O)C)O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)C)O)O)O)O)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3O)O[C@H]4C[C@H]5[C@@H]6CC[C@@H]([C@]6(CC=C5[C@@]7([C@@H]4C[C@H](CC7)OS(=O)(=O)O)C)C)[C@@](C)([C@H]8[C@@H](O8)CC(C)C)O)C)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C)O)O)O)O)O)O)O
InChI InChI=1S/C56H92O28S/c1-20(2)15-30-48(77-30)56(8,69)33-10-9-26-25-17-29(28-16-24(84-85(70,71)72)11-13-54(28,6)27(25)12-14-55(26,33)7)78-51-44(68)45(36(60)23(5)76-51)81-52-46(82-49-42(66)39(63)34(58)21(3)74-49)38(62)32(19-73-52)80-53-47(41(65)37(61)31(18-57)79-53)83-50-43(67)40(64)35(59)22(4)75-50/h12,20-26,28-53,57-69H,9-11,13-19H2,1-8H3,(H,70,71,72)/t21-,22+,23+,24-,25-,26-,28+,29-,30-,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-/m0/s1
InChI Key LETRNIBOQCRCTM-ORGCKJJKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C56H92O28S
Molecular Weight 1245.40 g/mol
Exact Mass 1244.54958345 g/mol
Topological Polar Surface Area (TPSA) 440.00 Ų
XlogP -2.60
Atomic LogP (AlogP) -2.87
H-Bond Acceptor 27
H-Bond Donor 14
Rotatable Bonds 17

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(1S)-1-hydroxy-1-[(2R,3S)-3-(2-methylpropyl)oxiran-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7938 79.38%
Caco-2 - 0.8745 87.45%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.5189 51.89%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8311 83.11%
OATP1B3 inhibitior + 0.9257 92.57%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9351 93.51%
P-glycoprotein inhibitior + 0.7444 74.44%
P-glycoprotein substrate + 0.7024 70.24%
CYP3A4 substrate + 0.7470 74.70%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8612 86.12%
CYP3A4 inhibition - 0.8813 88.13%
CYP2C9 inhibition - 0.7294 72.94%
CYP2C19 inhibition - 0.6983 69.83%
CYP2D6 inhibition - 0.8664 86.64%
CYP1A2 inhibition - 0.7194 71.94%
CYP2C8 inhibition + 0.7794 77.94%
CYP inhibitory promiscuity - 0.8564 85.64%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.6000 60.00%
Carcinogenicity (trinary) Non-required 0.5617 56.17%
Eye corrosion - 0.9792 97.92%
Eye irritation - 0.9003 90.03%
Skin irritation - 0.7520 75.20%
Skin corrosion - 0.9071 90.71%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7488 74.88%
Micronuclear + 0.6100 61.00%
Hepatotoxicity - 0.7024 70.24%
skin sensitisation - 0.8333 83.33%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.9719 97.19%
Acute Oral Toxicity (c) III 0.5770 57.70%
Estrogen receptor binding + 0.8401 84.01%
Androgen receptor binding + 0.7397 73.97%
Thyroid receptor binding + 0.6174 61.74%
Glucocorticoid receptor binding + 0.8047 80.47%
Aromatase binding + 0.6283 62.83%
PPAR gamma + 0.8454 84.54%
Honey bee toxicity - 0.6326 63.26%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9890 98.90%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.47% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.65% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 95.98% 95.93%
CHEMBL2581 P07339 Cathepsin D 95.58% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.25% 96.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 93.25% 86.92%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.82% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.60% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.10% 95.56%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 91.01% 97.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.96% 100.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 90.78% 85.31%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.07% 89.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.73% 96.61%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.63% 97.36%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.17% 100.00%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 86.62% 92.78%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.44% 96.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.16% 95.89%
CHEMBL5203 P33316 dUTP pyrophosphatase 85.83% 99.18%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.54% 96.90%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.53% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.36% 94.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.21% 93.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.09% 97.14%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.98% 92.88%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.94% 95.71%
CHEMBL2996 Q05655 Protein kinase C delta 83.61% 97.79%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 83.26% 94.97%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 82.85% 99.17%
CHEMBL5028 O14672 ADAM10 82.75% 97.50%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 82.43% 89.67%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.38% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 82.15% 94.75%
CHEMBL340 P08684 Cytochrome P450 3A4 81.27% 91.19%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.98% 95.00%
CHEMBL5255 O00206 Toll-like receptor 4 80.86% 92.50%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.15% 100.00%

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 44559477
LOTUS LTS0249678
wikiData Q105150787