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2-[[8-[[14-Hydroxy-10-(hydroxymethyl)-13-methyl-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-(1-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 2f40c4b7-423a-4372-8c6f-f0b72e8b8463
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives
IUPAC Name 2-[[8-[[14-hydroxy-10-(hydroxymethyl)-13-methyl-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-(1-methylimidazol-4-yl)propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H55N3O9/c1-37-16-14-30-31(39(37,49)18-15-29(37)25-9-12-34(45)50-22-25)11-10-26-19-28(13-17-38(26,30)23-43)51-35(46)8-6-4-3-5-7-33(44)41-32(36(47)48)20-27-21-42(2)24-40-27/h9,12,21-22,24,26,28-32,43,49H,3-8,10-11,13-20,23H2,1-2H3,(H,41,44)(H,47,48)
InChI Key DRFIGWOPALMIBP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H55N3O9
Molecular Weight 709.90 g/mol
Exact Mass 709.39383034 g/mol
Topological Polar Surface Area (TPSA) 177.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 4.65
H-Bond Acceptor 10
H-Bond Donor 4
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[8-[[14-Hydroxy-10-(hydroxymethyl)-13-methyl-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-(1-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 + 0.8902 89.02%
Caco-2 - 0.8582 85.82%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.4642 46.42%
OATP2B1 inhibitior - 0.5689 56.89%
OATP1B1 inhibitior + 0.8164 81.64%
OATP1B3 inhibitior + 0.9354 93.54%
MATE1 inhibitior - 0.8465 84.65%
OCT2 inhibitior - 0.7811 78.11%
BSEP inhibitior + 0.8922 89.22%
P-glycoprotein inhibitior + 0.7426 74.26%
P-glycoprotein substrate + 0.6665 66.65%
CYP3A4 substrate + 0.7447 74.47%
CYP2C9 substrate - 0.6092 60.92%
CYP2D6 substrate - 0.8880 88.80%
CYP3A4 inhibition + 0.7004 70.04%
CYP2C9 inhibition - 0.5337 53.37%
CYP2C19 inhibition - 0.6340 63.40%
CYP2D6 inhibition - 0.7963 79.63%
CYP1A2 inhibition - 0.7394 73.94%
CYP2C8 inhibition + 0.7329 73.29%
CYP inhibitory promiscuity - 0.6703 67.03%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6555 65.55%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9167 91.67%
Skin irritation - 0.7953 79.53%
Skin corrosion - 0.9362 93.62%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5374 53.74%
Micronuclear + 0.8300 83.00%
Hepatotoxicity - 0.5965 59.65%
skin sensitisation - 0.8893 88.93%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.8840 88.40%
Acute Oral Toxicity (c) III 0.6190 61.90%
Estrogen receptor binding + 0.8015 80.15%
Androgen receptor binding + 0.7615 76.15%
Thyroid receptor binding + 0.5234 52.34%
Glucocorticoid receptor binding + 0.6348 63.48%
Aromatase binding + 0.6072 60.72%
PPAR gamma + 0.6609 66.09%
Honey bee toxicity - 0.7412 74.12%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5524 55.24%
Fish aquatic toxicity + 0.9187 91.87%

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 99.32% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.55% 94.45%
CHEMBL2581 P07339 Cathepsin D 97.87% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.89% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.68% 86.33%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 94.64% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.24% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.15% 91.11%
CHEMBL3524 P56524 Histone deacetylase 4 92.64% 92.97%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.87% 95.56%
CHEMBL5255 O00206 Toll-like receptor 4 91.12% 92.50%
CHEMBL1937 Q92769 Histone deacetylase 2 90.83% 94.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.79% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.06% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.12% 89.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 87.99% 94.62%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.25% 96.00%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 85.80% 88.42%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 85.65% 98.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.92% 94.00%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 84.90% 85.49%
CHEMBL3192 Q9BY41 Histone deacetylase 8 84.14% 93.99%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.57% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.43% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.92% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 81.67% 91.19%
CHEMBL3891 P07384 Calpain 1 80.64% 93.04%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 80.61% 89.44%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.54% 100.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.48% 97.50%

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 162954640
LOTUS LTS0204414
wikiData Q104987366