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[3-Hydroxy-17-[1-(3-hydroxy-5-methylpiperidin-2-yl)ethyl]-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate

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 cee4f117-f257-41e0-afa5-72115c6028ed
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > 22,26-epiminocholestanes
IUPAC Name [3-hydroxy-17-[1-(3-hydroxy-5-methylpiperidin-2-yl)ethyl]-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
SMILES (Canonical) CC1CC(C(NC1)C(C)C2C(CC3C2(CCC4C3CCC5C4(CCC(C5=O)O)C)C)OC(=O)C)O
SMILES (Isomeric) CC1CC(C(NC1)C(C)C2C(CC3C2(CCC4C3CCC5C4(CCC(C5=O)O)C)C)OC(=O)C)O
InChI InChI=1S/C29H47NO5/c1-15-12-23(33)26(30-14-15)16(2)25-24(35-17(3)31)13-21-18-6-7-20-27(34)22(32)9-11-28(20,4)19(18)8-10-29(21,25)5/h15-16,18-26,30,32-33H,6-14H2,1-5H3
InChI Key KOJVZJIMHQWOHG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H47NO5
Molecular Weight 489.70 g/mol
Exact Mass 489.34542360 g/mol
Topological Polar Surface Area (TPSA) 95.90 Ų
XlogP 4.60
Atomic LogP (AlogP) 3.72
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3-Hydroxy-17-[1-(3-hydroxy-5-methylpiperidin-2-yl)ethyl]-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7441 74.41%
Caco-2 - 0.7287 72.87%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.7027 70.27%
OATP2B1 inhibitior - 0.5642 56.42%
OATP1B1 inhibitior + 0.8810 88.10%
OATP1B3 inhibitior + 0.9343 93.43%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.6630 66.30%
P-glycoprotein inhibitior - 0.5000 50.00%
P-glycoprotein substrate + 0.5193 51.93%
CYP3A4 substrate + 0.7253 72.53%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7026 70.26%
CYP3A4 inhibition - 0.8849 88.49%
CYP2C9 inhibition - 0.9167 91.67%
CYP2C19 inhibition - 0.8839 88.39%
CYP2D6 inhibition - 0.9469 94.69%
CYP1A2 inhibition - 0.8895 88.95%
CYP2C8 inhibition - 0.6951 69.51%
CYP inhibitory promiscuity - 0.9761 97.61%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6727 67.27%
Eye corrosion - 0.9923 99.23%
Eye irritation - 0.9547 95.47%
Skin irritation - 0.6533 65.33%
Skin corrosion - 0.9211 92.11%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4216 42.16%
Micronuclear - 0.5300 53.00%
Hepatotoxicity - 0.6033 60.33%
skin sensitisation - 0.8812 88.12%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.8460 84.60%
Acute Oral Toxicity (c) III 0.5686 56.86%
Estrogen receptor binding + 0.6598 65.98%
Androgen receptor binding + 0.6359 63.59%
Thyroid receptor binding + 0.5877 58.77%
Glucocorticoid receptor binding + 0.7524 75.24%
Aromatase binding + 0.7011 70.11%
PPAR gamma + 0.5422 54.22%
Honey bee toxicity - 0.6566 65.66%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.7114 71.14%

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
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 97.68% 96.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.60% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.38% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.76% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 93.80% 82.69%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.54% 97.25%
CHEMBL2581 P07339 Cathepsin D 91.67% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 90.89% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.88% 91.11%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 90.87% 95.58%
CHEMBL340 P08684 Cytochrome P450 3A4 89.26% 91.19%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.14% 85.14%
CHEMBL237 P41145 Kappa opioid receptor 88.08% 98.10%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.84% 96.77%
CHEMBL2179 P04062 Beta-glucocerebrosidase 87.08% 85.31%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.84% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 86.81% 94.75%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.79% 93.03%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.89% 91.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.75% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.11% 89.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.57% 93.04%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.56% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.53% 91.07%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.27% 92.88%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.23% 95.89%
CHEMBL2996 Q05655 Protein kinase C delta 81.09% 97.79%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.96% 97.28%
CHEMBL299 P17252 Protein kinase C alpha 80.53% 98.03%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.08% 96.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.00% 95.89%

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.
Solanum barbulatum

Cross-Links

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PubChem 14580550
LOTUS LTS0118530
wikiData Q105143847