PlantaeDB Logo
Login Sign-up

kurilensoside B

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 6bb16db9-b605-4130-85f6-cc3ce95d247c
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name (3S,4R,6R,7R,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,5S)-5-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxolan-2-yl]oxy-6-methylheptan-2-yl]-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,6,7,8,15-pentol
SMILES (Canonical) CC(C)C(CCC(C)C1CC(C2C1(CCC3C2(C(C(C4C3(CCC(C4O)OC5C(C(C(CO5)OC)O)OC)C)O)O)O)C)O)OC6C(C(C(O6)COC7C(C(C(CO7)O)O)O)O)O
SMILES (Isomeric) C[C@H](CC[C@@H](C(C)C)O[C@H]1[C@@H]([C@H]([C@@H](O1)CO[C@@H]2[C@H]([C@@H]([C@H](CO2)O)O)O)O)O)[C@H]3C[C@H]([C@@H]4[C@@]3(CC[C@H]5[C@]4([C@@H]([C@@H](C6[C@@]5(CC[C@@H]([C@@H]6O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)OC)O)OC)C)O)O)O)C)O
InChI InChI=1S/C44H76O19/c1-18(2)23(61-40-35(53)31(49)26(63-40)17-59-39-34(52)29(47)22(46)15-58-39)9-8-19(3)20-14-21(45)37-42(20,4)13-11-27-43(5)12-10-24(30(48)28(43)33(51)38(54)44(27,37)55)62-41-36(57-7)32(50)25(56-6)16-60-41/h18-41,45-55H,8-17H2,1-7H3/t19-,20-,21-,22+,23+,24+,25-,26+,27-,28?,29-,30+,31+,32+,33-,34+,35-,36-,37-,38-,39-,40-,41+,42-,43-,44+/m1/s1
InChI Key NKSJOWOYZNFTIE-SEQKXHCQSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C44H76O19
Molecular Weight 909.10 g/mol
Exact Mass 908.49808019 g/mol
Topological Polar Surface Area (TPSA) 296.00 Ų
XlogP -1.60
Atomic LogP (AlogP) -1.86
H-Bond Acceptor 19
H-Bond Donor 11
Rotatable Bonds 14

Synonyms

Top
CHEMBL508655

2D Structure

Top
2D Structure of kurilensoside B

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5880 58.80%
Caco-2 - 0.8862 88.62%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6939 69.39%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8328 83.28%
OATP1B3 inhibitior + 0.9283 92.83%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.6117 61.17%
P-glycoprotein inhibitior + 0.7437 74.37%
P-glycoprotein substrate + 0.6713 67.13%
CYP3A4 substrate + 0.7428 74.28%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8358 83.58%
CYP3A4 inhibition - 0.9542 95.42%
CYP2C9 inhibition - 0.8734 87.34%
CYP2C19 inhibition - 0.8729 87.29%
CYP2D6 inhibition - 0.9483 94.83%
CYP1A2 inhibition - 0.9265 92.65%
CYP2C8 inhibition + 0.6142 61.42%
CYP inhibitory promiscuity - 0.9625 96.25%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6110 61.10%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9070 90.70%
Skin irritation - 0.7220 72.20%
Skin corrosion - 0.9486 94.86%
Ames mutagenesis - 0.5478 54.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7805 78.05%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.5851 58.51%
skin sensitisation - 0.9146 91.46%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.9323 93.23%
Acute Oral Toxicity (c) I 0.6800 68.00%
Estrogen receptor binding + 0.8246 82.46%
Androgen receptor binding + 0.6992 69.92%
Thyroid receptor binding - 0.5424 54.24%
Glucocorticoid receptor binding + 0.6443 64.43%
Aromatase binding + 0.6756 67.56%
PPAR gamma + 0.7629 76.29%
Honey bee toxicity - 0.6326 63.26%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.7973 79.73%

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 97.94% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.04% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 96.55% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.69% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.50% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.08% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.54% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 92.13% 95.93%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.73% 95.89%
CHEMBL1871 P10275 Androgen Receptor 89.68% 96.43%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 89.42% 95.58%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 87.50% 92.86%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.24% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.22% 95.89%
CHEMBL2179 P04062 Beta-glucocerebrosidase 86.80% 85.31%
CHEMBL3922 P50579 Methionine aminopeptidase 2 86.58% 97.28%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.50% 100.00%
CHEMBL4581 P52732 Kinesin-like protein 1 84.11% 93.18%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.72% 96.77%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 82.55% 92.78%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.98% 92.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.44% 97.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.29% 96.00%
CHEMBL5028 O14672 ADAM10 81.28% 97.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.95% 96.90%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.82% 96.47%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.71% 89.05%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.42% 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 44577231
LOTUS LTS0034860
wikiData Q105180950