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Bryonioside 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

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Internal ID b273f9fe-7f4a-4baa-b97e-ef4fe6283c14
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cucurbitacins
IUPAC Name (3S,8S,9R,10R,13R,14S,17R)-3-hydroxy-17-[(2R,5R)-5-hydroxy-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H60O9/c1-19(9-13-26(39)33(4,5)45-31-30(43)29(42)28(41)23(18-37)44-31)20-15-16-34(6)24-12-10-21-22(11-14-25(38)32(21,2)3)36(24,8)27(40)17-35(20,34)7/h10,19-20,22-26,28-31,37-39,41-43H,9,11-18H2,1-8H3/t19-,20-,22-,23-,24+,25+,26-,28-,29+,30-,31+,34+,35-,36+/m1/s1
InChI Key JKRBPIRDHDYFOU-VVNFJQPQSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C36H60O9
Molecular Weight 636.90 g/mol
Exact Mass 636.42373349 g/mol
Topological Polar Surface Area (TPSA) 157.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 3.50
H-Bond Acceptor 9
H-Bond Donor 6
Rotatable Bonds 8

Synonyms

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405281-89-2
(3S,8S,9R,10R,13R,14S,17R)-3-hydroxy-17-((2R,5R)-5-hydroxy-6-methyl-6-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyheptan-2-yl)-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta(a)phenanthren-11-one
(3S,8S,9R,10R,13R,14S,17R)-3-hydroxy-17-[(2R,5R)-5-hydroxy-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
RefChem:121762
CHEMBL450045
DTXSID801383524
NS00094081

2D Structure

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2D Structure of Bryonioside A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9026 90.26%
Caco-2 - 0.8302 83.02%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8474 84.74%
OATP2B1 inhibitior - 0.8626 86.26%
OATP1B1 inhibitior + 0.8495 84.95%
OATP1B3 inhibitior - 0.2724 27.24%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.6568 65.68%
BSEP inhibitior - 0.7989 79.89%
P-glycoprotein inhibitior + 0.7262 72.62%
P-glycoprotein substrate - 0.5326 53.26%
CYP3A4 substrate + 0.7244 72.44%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8581 85.81%
CYP3A4 inhibition - 0.8752 87.52%
CYP2C9 inhibition - 0.8084 80.84%
CYP2C19 inhibition - 0.9022 90.22%
CYP2D6 inhibition - 0.9331 93.31%
CYP1A2 inhibition - 0.8266 82.66%
CYP2C8 inhibition + 0.5146 51.46%
CYP inhibitory promiscuity - 0.9107 91.07%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6947 69.47%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9261 92.61%
Skin irritation + 0.5185 51.85%
Skin corrosion - 0.9448 94.48%
Ames mutagenesis - 0.7737 77.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7260 72.60%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.5433 54.33%
skin sensitisation - 0.9059 90.59%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.6240 62.40%
Acute Oral Toxicity (c) III 0.6684 66.84%
Estrogen receptor binding + 0.6438 64.38%
Androgen receptor binding + 0.7629 76.29%
Thyroid receptor binding - 0.5474 54.74%
Glucocorticoid receptor binding + 0.6715 67.15%
Aromatase binding + 0.7004 70.04%
PPAR gamma + 0.6214 62.14%
Honey bee toxicity - 0.7504 75.04%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.7200 72.00%
Fish aquatic toxicity + 0.9645 96.45%

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
CHEMBL2581 P07339 Cathepsin D 98.60% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.97% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.29% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.75% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.03% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.11% 94.45%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.96% 96.21%
CHEMBL2996 Q05655 Protein kinase C delta 90.54% 97.79%
CHEMBL1937 Q92769 Histone deacetylase 2 89.08% 94.75%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.49% 96.61%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.28% 93.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.24% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.09% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.36% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.34% 100.00%
CHEMBL4581 P52732 Kinesin-like protein 1 85.11% 93.18%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.89% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.48% 95.89%
CHEMBL1907 P15144 Aminopeptidase N 82.47% 93.31%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.99% 91.07%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.95% 90.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.37% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 81.37% 94.73%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.37% 97.29%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.18% 93.00%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.47% 95.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.38% 93.04%
CHEMBL5255 O00206 Toll-like receptor 4 80.38% 92.50%

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 10919299
LOTUS LTS0133585
wikiData Q105130491