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Tsugarioside 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

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Internal ID 8785cf9d-cbfa-4802-9f51-be789066141c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (3,4,5-trihydroxyoxan-2-yl) (2R,4Z)-2-[(3R,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dimethylhepta-4,6-dienoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H58O8/c1-21(2)22(3)10-11-24(33(43)46-34-32(42)31(41)28(40)20-44-34)25-14-18-38(9)27-12-13-29-35(5,6)30(45-23(4)39)16-17-36(29,7)26(27)15-19-37(25,38)8/h10,24-25,28-32,34,40-42H,1,11-20H2,2-9H3/b22-10-/t24-,25-,28?,29+,30-,31?,32?,34?,36-,37-,38+/m1/s1
InChI Key RJBCIJBIKBHZMX-YSGIITALSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C38H58O8
Molecular Weight 642.90 g/mol
Exact Mass 642.41316880 g/mol
Topological Polar Surface Area (TPSA) 123.00 Ų
XlogP 7.00
Atomic LogP (AlogP) 6.18
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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(3,4,5-trihydroxyoxan-2-yl) (2R,4Z)-2-((3R,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-17-yl)-5,6-dimethylhepta-4,6-dienoate
(3,4,5-trihydroxyoxan-2-yl) (2R,4Z)-2-[(3R,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dimethylhepta-4,6-dienoate
RefChem:192395
3-Acetoxylanosta-8,24-diene-21-O-xyloside
CHEBI:199147

2D Structure

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2D Structure of Tsugarioside B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8964 89.64%
Caco-2 - 0.8369 83.69%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.8554 85.54%
OATP2B1 inhibitior - 0.8596 85.96%
OATP1B1 inhibitior - 0.3419 34.19%
OATP1B3 inhibitior + 0.8451 84.51%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6850 68.50%
BSEP inhibitior + 0.6502 65.02%
P-glycoprotein inhibitior + 0.7680 76.80%
P-glycoprotein substrate - 0.5438 54.38%
CYP3A4 substrate + 0.7265 72.65%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8739 87.39%
CYP3A4 inhibition - 0.7512 75.12%
CYP2C9 inhibition - 0.7453 74.53%
CYP2C19 inhibition - 0.8683 86.83%
CYP2D6 inhibition - 0.9399 93.99%
CYP1A2 inhibition - 0.8334 83.34%
CYP2C8 inhibition + 0.7645 76.45%
CYP inhibitory promiscuity - 0.9326 93.26%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.7006 70.06%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9197 91.97%
Skin irritation + 0.5686 56.86%
Skin corrosion - 0.9364 93.64%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.7194 71.94%
skin sensitisation - 0.8928 89.28%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.7973 79.73%
Acute Oral Toxicity (c) III 0.5963 59.63%
Estrogen receptor binding + 0.6855 68.55%
Androgen receptor binding + 0.7583 75.83%
Thyroid receptor binding - 0.5499 54.99%
Glucocorticoid receptor binding + 0.7551 75.51%
Aromatase binding + 0.7026 70.26%
PPAR gamma + 0.6598 65.98%
Honey bee toxicity - 0.6070 60.70%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5255 52.55%
Fish aquatic toxicity + 0.9930 99.30%

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 98.11% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.17% 91.11%
CHEMBL2581 P07339 Cathepsin D 93.73% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.50% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.48% 92.94%
CHEMBL3922 P50579 Methionine aminopeptidase 2 89.37% 97.28%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.89% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.09% 91.24%
CHEMBL340 P08684 Cytochrome P450 3A4 87.86% 91.19%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.95% 95.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.77% 92.62%
CHEMBL226 P30542 Adenosine A1 receptor 86.29% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.28% 89.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.95% 94.33%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.82% 82.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.68% 93.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.09% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.92% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.72% 99.17%
CHEMBL5028 O14672 ADAM10 82.46% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.88% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.52% 91.07%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.28% 97.09%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 81.00% 89.05%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 80.45% 95.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.43% 100.00%

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.
There are no matching plants.

Cross-Links

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PubChem 139583612
LOTUS LTS0114011
wikiData Q75064561