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Bryonioside F

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 35fc070a-621b-4e6d-a743-966551c59972
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
IUPAC Name (3S,8S,9R,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
SMILES (Canonical) CC(CCC(=O)C(C)(C)O)C1CCC2(C1(CC(=O)C3(C2CC=C4C3CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)C
SMILES (Isomeric) C[C@H](CCC(=O)C(C)(C)O)[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@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C
InChI InChI=1S/C36H58O9/c1-19(9-13-25(38)33(4,5)43)20-15-16-34(6)24-12-10-21-22(36(24,8)26(39)17-35(20,34)7)11-14-27(32(21,2)3)45-31-30(42)29(41)28(40)23(18-37)44-31/h10,19-20,22-24,27-31,37,40-43H,9,11-18H2,1-8H3/t19-,20-,22-,23-,24+,27+,28-,29+,30-,31+,34+,35-,36+/m1/s1
InChI Key IMFAPKVFQZYYJK-CKPIZJOLSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C36H58O9
Molecular Weight 634.80 g/mol
Exact Mass 634.40808342 g/mol
Topological Polar Surface Area (TPSA) 154.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 3.71
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 8

Synonyms

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CHEMBL451089

2D Structure

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2D Structure of Bryonioside F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8611 86.11%
Caco-2 - 0.8295 82.95%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8867 88.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8174 81.74%
OATP1B3 inhibitior - 0.2801 28.01%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior + 0.5442 54.42%
BSEP inhibitior + 0.6357 63.57%
P-glycoprotein inhibitior + 0.7449 74.49%
P-glycoprotein substrate - 0.5905 59.05%
CYP3A4 substrate + 0.7181 71.81%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8687 86.87%
CYP3A4 inhibition - 0.8521 85.21%
CYP2C9 inhibition - 0.7826 78.26%
CYP2C19 inhibition - 0.9084 90.84%
CYP2D6 inhibition - 0.9443 94.43%
CYP1A2 inhibition - 0.7907 79.07%
CYP2C8 inhibition + 0.5536 55.36%
CYP inhibitory promiscuity - 0.8888 88.88%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6934 69.34%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9253 92.53%
Skin irritation - 0.5128 51.28%
Skin corrosion - 0.9417 94.17%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7545 75.45%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.7028 70.28%
skin sensitisation - 0.9183 91.83%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.8120 81.20%
Acute Oral Toxicity (c) III 0.7134 71.34%
Estrogen receptor binding + 0.6083 60.83%
Androgen receptor binding + 0.7491 74.91%
Thyroid receptor binding - 0.5584 55.84%
Glucocorticoid receptor binding + 0.7127 71.27%
Aromatase binding + 0.7088 70.88%
PPAR gamma + 0.6354 63.54%
Honey bee toxicity - 0.7408 74.08%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.9833 98.33%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.27% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.76% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.53% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.43% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.58% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.88% 96.61%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 92.65% 93.04%
CHEMBL220 P22303 Acetylcholinesterase 92.45% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.23% 93.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.21% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 90.18% 97.79%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.72% 95.56%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.22% 96.21%
CHEMBL5255 O00206 Toll-like receptor 4 87.78% 92.50%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 86.35% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.92% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.58% 92.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.56% 99.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.60% 91.07%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.43% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.81% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.21% 97.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.76% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.74% 89.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 10985073
LOTUS LTS0259001
wikiData Q105115638