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Bryonioside E

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 4ddc5376-8e22-46a7-b6dd-d74517d93980
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cucurbitacins
IUPAC Name (3S,8S,9R,10R,13R,14S,17R)-17-[(2S)-3,5-dihydroxy-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-3-hydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
SMILES (Canonical) CC(C1CCC2(C1(CC(=O)C3(C2CC=C4C3CCC(C4(C)C)O)C)C)C)C(CC(C(C)(C)OC5C(C(C(C(O5)CO)O)O)O)O)O
SMILES (Isomeric) C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3CC[C@@H](C4(C)C)O)C)C)C)C(CC(C(C)(C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O
InChI InChI=1S/C36H60O10/c1-18(22(38)15-26(40)33(4,5)46-31-30(44)29(43)28(42)23(17-37)45-31)19-13-14-34(6)24-11-9-20-21(10-12-25(39)32(20,2)3)36(24,8)27(41)16-35(19,34)7/h9,18-19,21-26,28-31,37-40,42-44H,10-17H2,1-8H3/t18-,19+,21+,22?,23+,24-,25-,26?,28+,29-,30+,31-,34-,35+,36-/m0/s1
InChI Key XNVPZHUWJCSREL-BUBSINNCSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C36H60O10
Molecular Weight 652.90 g/mol
Exact Mass 652.41864811 g/mol
Topological Polar Surface Area (TPSA) 177.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 2.47
H-Bond Acceptor 10
H-Bond Donor 7
Rotatable Bonds 8

Synonyms

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CHEMBL503377
XNVPZHUWJCSREL-BUBSINNCSA-
DTXSID001383499
NS00094086
405281-92-7
InChI=1/C36H60O10/c1-18(22(38)15-26(40)33(4,5)46-31-30(44)29(43)28(42)23(17-37)45-31)19-13-14-34(6)24-11-9-20-21(10-12-25(39)32(20,2)3)36(24,8)27(41)16-35(19,34)7/h9,18-19,21-26,28-31,37-40,42-44H,10-17H2,1-8H3/t18-,19+,21+,22?,23+,24-,25-,26?,28+,29-,30+

2D Structure

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2D Structure of Bryonioside E

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 - 0.8372 83.72%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8474 84.74%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8459 84.59%
OATP1B3 inhibitior - 0.2724 27.24%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.6568 65.68%
BSEP inhibitior - 0.7767 77.67%
P-glycoprotein inhibitior + 0.7221 72.21%
P-glycoprotein substrate - 0.5168 51.68%
CYP3A4 substrate + 0.7142 71.42%
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 + 0.5726 57.26%
CYP inhibitory promiscuity - 0.9107 91.07%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6947 69.47%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9229 92.29%
Skin irritation + 0.5185 51.85%
Skin corrosion - 0.9448 94.48%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7213 72.13%
Micronuclear - 0.8300 83.00%
Hepatotoxicity + 0.5152 51.52%
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 - 0.6687 66.87%
Acute Oral Toxicity (c) III 0.6684 66.84%
Estrogen receptor binding + 0.6707 67.07%
Androgen receptor binding + 0.7611 76.11%
Thyroid receptor binding - 0.5518 55.18%
Glucocorticoid receptor binding + 0.6580 65.80%
Aromatase binding + 0.7082 70.82%
PPAR gamma + 0.6286 62.86%
Honey bee toxicity - 0.7702 77.02%
Biodegradation - 0.6750 67.50%
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 98.89% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.61% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.41% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.30% 96.09%
CHEMBL2996 Q05655 Protein kinase C delta 92.89% 97.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.49% 97.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.85% 96.21%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.03% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.09% 94.45%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.02% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.85% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.84% 93.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.09% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.05% 95.56%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.68% 97.29%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.67% 97.33%
CHEMBL5255 O00206 Toll-like receptor 4 84.28% 92.50%
CHEMBL4208 P20618 Proteasome component C5 83.39% 90.00%
CHEMBL1937 Q92769 Histone deacetylase 2 83.15% 94.75%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.11% 91.07%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.97% 95.89%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 82.10% 95.00%
CHEMBL3401 O75469 Pregnane X receptor 81.91% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.86% 94.00%
CHEMBL4581 P52732 Kinesin-like protein 1 81.33% 93.18%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 80.65% 90.93%

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 10055067
LOTUS LTS0184770
wikiData Q105331992