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2-[[8-[[16-Acetyloxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoyl]amino]-3-(3-methylimidazol-4-yl)propanoic acid

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 1bbcaa7e-43b2-4e3b-8e3e-6f151ebd4ac4
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives
IUPAC Name 2-[[8-[[16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoyl]amino]-3-(3-methylimidazol-4-yl)propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H57N3O10/c1-25(45)53-33-21-41(51)31-13-12-27-19-29(15-17-39(27,2)30(31)16-18-40(41,3)37(33)26-11-14-35(47)52-23-26)54-36(48)10-8-6-5-7-9-34(46)43-32(38(49)50)20-28-22-42-24-44(28)4/h11,14,22-24,27,29-33,37,51H,5-10,12-13,15-21H2,1-4H3,(H,43,46)(H,49,50)
InChI Key SBOODVGRLVAEOR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H57N3O10
Molecular Weight 751.90 g/mol
Exact Mass 751.40439502 g/mol
Topological Polar Surface Area (TPSA) 183.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 5.22
H-Bond Acceptor 11
H-Bond Donor 3
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[8-[[16-Acetyloxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoyl]amino]-3-(3-methylimidazol-4-yl)propanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8562 85.62%
Caco-2 - 0.8568 85.68%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.5171 51.71%
OATP2B1 inhibitior - 0.8592 85.92%
OATP1B1 inhibitior + 0.8098 80.98%
OATP1B3 inhibitior + 0.9203 92.03%
MATE1 inhibitior - 0.8646 86.46%
OCT2 inhibitior - 0.8133 81.33%
BSEP inhibitior + 0.9747 97.47%
P-glycoprotein inhibitior + 0.7617 76.17%
P-glycoprotein substrate + 0.7152 71.52%
CYP3A4 substrate + 0.7528 75.28%
CYP2C9 substrate - 0.6100 61.00%
CYP2D6 substrate - 0.8896 88.96%
CYP3A4 inhibition - 0.5057 50.57%
CYP2C9 inhibition - 0.6346 63.46%
CYP2C19 inhibition - 0.7180 71.80%
CYP2D6 inhibition - 0.8354 83.54%
CYP1A2 inhibition - 0.7625 76.25%
CYP2C8 inhibition + 0.7489 74.89%
CYP inhibitory promiscuity - 0.7374 73.74%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6293 62.93%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9114 91.14%
Skin irritation - 0.7969 79.69%
Skin corrosion - 0.9323 93.23%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4775 47.75%
Micronuclear + 0.8300 83.00%
Hepatotoxicity - 0.6751 67.51%
skin sensitisation - 0.8946 89.46%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.8582 85.82%
Acute Oral Toxicity (c) III 0.5818 58.18%
Estrogen receptor binding + 0.8161 81.61%
Androgen receptor binding + 0.7524 75.24%
Thyroid receptor binding + 0.5510 55.10%
Glucocorticoid receptor binding + 0.6918 69.18%
Aromatase binding + 0.6378 63.78%
PPAR gamma + 0.7103 71.03%
Honey bee toxicity - 0.7022 70.22%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6224 62.24%
Fish aquatic toxicity + 0.9527 95.27%

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 99.36% 96.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 98.63% 95.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.52% 94.45%
CHEMBL2581 P07339 Cathepsin D 98.03% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.89% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.98% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.40% 99.17%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.35% 96.38%
CHEMBL5255 O00206 Toll-like receptor 4 90.64% 92.50%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 90.45% 88.42%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.34% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.32% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.59% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.31% 82.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.25% 95.89%
CHEMBL3524 P56524 Histone deacetylase 4 88.83% 92.97%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 88.71% 96.25%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 88.42% 98.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.78% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.69% 96.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.32% 97.33%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 85.16% 94.62%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 84.98% 96.09%
CHEMBL340 P08684 Cytochrome P450 3A4 84.90% 91.19%
CHEMBL220 P22303 Acetylcholinesterase 83.15% 94.45%
CHEMBL5028 O14672 ADAM10 82.65% 97.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.40% 85.14%
CHEMBL221 P23219 Cyclooxygenase-1 80.11% 90.17%

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 163060493
LOTUS LTS0202257
wikiData Q105249585