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Boivinide 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 a1efb0d1-d3c8-45f0-9f9b-4a5787ecc06c
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
IUPAC Name [(2R,3R,4S,5S,6R)-2-[[(3S,5S,8R,9S,10R,13R,14S,17R)-10-formyl-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H56O15/c1-18-31(53-34-30(45)29(44)28(43)26(15-39)52-34)32(47-4)33(50-19(2)41)35(49-18)51-22-7-11-37(17-40)21(14-22)5-6-25-24(37)8-10-36(3)23(9-12-38(25,36)46)20-13-27(42)48-16-20/h13,17-18,21-26,28-35,39,43-46H,5-12,14-16H2,1-4H3/t18-,21+,22+,23-,24+,25-,26-,28-,29+,30-,31+,32+,33-,34+,35+,36-,37-,38+/m1/s1
InChI Key PFTYEQWDSBMMNY-KFWBEGBISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C38H56O15
Molecular Weight 752.80 g/mol
Exact Mass 752.36192108 g/mol
Topological Polar Surface Area (TPSA) 217.00 Ų
XlogP 0.30
Atomic LogP (AlogP) 0.68
H-Bond Acceptor 15
H-Bond Donor 5
Rotatable Bonds 9

Synonyms

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CHEMBL398874

2D Structure

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2D Structure of Boivinide F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7964 79.64%
Caco-2 - 0.8802 88.02%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8047 80.47%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8962 89.62%
OATP1B3 inhibitior + 0.9615 96.15%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9044 90.44%
P-glycoprotein inhibitior + 0.7468 74.68%
P-glycoprotein substrate + 0.7202 72.02%
CYP3A4 substrate + 0.7351 73.51%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8979 89.79%
CYP3A4 inhibition - 0.8841 88.41%
CYP2C9 inhibition - 0.9054 90.54%
CYP2C19 inhibition - 0.9238 92.38%
CYP2D6 inhibition - 0.9467 94.67%
CYP1A2 inhibition - 0.9221 92.21%
CYP2C8 inhibition + 0.6346 63.46%
CYP inhibitory promiscuity - 0.9513 95.13%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5527 55.27%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9215 92.15%
Skin irritation - 0.5611 56.11%
Skin corrosion - 0.9387 93.87%
Ames mutagenesis - 0.5670 56.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7528 75.28%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.6750 67.50%
skin sensitisation - 0.9209 92.09%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity + 0.4866 48.66%
Acute Oral Toxicity (c) I 0.8305 83.05%
Estrogen receptor binding + 0.8063 80.63%
Androgen receptor binding + 0.8078 80.78%
Thyroid receptor binding - 0.6544 65.44%
Glucocorticoid receptor binding + 0.6899 68.99%
Aromatase binding + 0.6756 67.56%
PPAR gamma + 0.7298 72.98%
Honey bee toxicity - 0.6200 62.00%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9314 93.14%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.19% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.08% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.03% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 96.21% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.14% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.93% 86.33%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 93.73% 81.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 92.29% 97.36%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.23% 96.77%
CHEMBL1937 Q92769 Histone deacetylase 2 91.12% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.43% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.23% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.93% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.28% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.47% 96.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.33% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.33% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.28% 94.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.98% 91.24%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.41% 94.33%
CHEMBL5255 O00206 Toll-like receptor 4 82.79% 92.50%
CHEMBL2243 O00519 Anandamide amidohydrolase 82.72% 97.53%
CHEMBL340 P08684 Cytochrome P450 3A4 82.32% 91.19%
CHEMBL3038469 P24941 CDK2/Cyclin A 81.03% 91.38%
CHEMBL2581 P07339 Cathepsin D 80.37% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.36% 92.62%

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.
Strophanthus boivinii

Cross-Links

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PubChem 24180173
LOTUS LTS0059892
wikiData Q105208156