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[10,13-Dimethyl-3-oxo-17-[1-(5,6,6-trimethyl-1-pyridin-3-yl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl)ethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-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 dcdcccbf-0a5f-48d2-9eb5-a8c3bb301718
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives
IUPAC Name [10,13-dimethyl-3-oxo-17-[1-(5,6,6-trimethyl-1-pyridin-3-yl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl)ethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H47NO6/c1-21(30-19-35(7)32(3,4)42-36(41-30,43-35)23-9-8-16-37-20-23)26-10-11-27-31-28(13-15-34(26,27)6)33(5)14-12-25(39)17-24(33)18-29(31)40-22(2)38/h8-9,12,14,16-17,20-21,26-31H,10-11,13,15,18-19H2,1-7H3
InChI Key FYCJWJJSINCNIJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H47NO6
Molecular Weight 589.80 g/mol
Exact Mass 589.34033822 g/mol
Topological Polar Surface Area (TPSA) 84.00 Ų
XlogP 6.00
Atomic LogP (AlogP) 6.67
H-Bond Acceptor 7
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [10,13-Dimethyl-3-oxo-17-[1-(5,6,6-trimethyl-1-pyridin-3-yl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl)ethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-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 + 0.9924 99.24%
Caco-2 - 0.7850 78.50%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7803 78.03%
OATP2B1 inhibitior - 0.8602 86.02%
OATP1B1 inhibitior + 0.8139 81.39%
OATP1B3 inhibitior - 0.2725 27.25%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9720 97.20%
P-glycoprotein inhibitior + 0.8530 85.30%
P-glycoprotein substrate + 0.6717 67.17%
CYP3A4 substrate + 0.7353 73.53%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8945 89.45%
CYP3A4 inhibition + 0.7257 72.57%
CYP2C9 inhibition - 0.7613 76.13%
CYP2C19 inhibition - 0.7316 73.16%
CYP2D6 inhibition - 0.9006 90.06%
CYP1A2 inhibition - 0.5758 57.58%
CYP2C8 inhibition + 0.8265 82.65%
CYP inhibitory promiscuity + 0.5000 50.00%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.4846 48.46%
Eye corrosion - 0.9857 98.57%
Eye irritation - 0.9304 93.04%
Skin irritation - 0.7308 73.08%
Skin corrosion - 0.9171 91.71%
Ames mutagenesis - 0.5427 54.27%
Human Ether-a-go-go-Related Gene inhibition + 0.8565 85.65%
Micronuclear - 0.5800 58.00%
Hepatotoxicity - 0.5234 52.34%
skin sensitisation - 0.8266 82.66%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.4500 45.00%
Acute Oral Toxicity (c) III 0.4820 48.20%
Estrogen receptor binding + 0.8077 80.77%
Androgen receptor binding + 0.7966 79.66%
Thyroid receptor binding + 0.6270 62.70%
Glucocorticoid receptor binding + 0.7863 78.63%
Aromatase binding + 0.7513 75.13%
PPAR gamma + 0.6983 69.83%
Honey bee toxicity - 0.7426 74.26%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9931 99.31%

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
CHEMBL1951 P21397 Monoamine oxidase A 98.32% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.17% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.16% 85.14%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 97.91% 94.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.99% 91.11%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 95.56% 85.30%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.86% 94.45%
CHEMBL2581 P07339 Cathepsin D 94.70% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 93.39% 97.79%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.19% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.50% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.45% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 90.05% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.52% 89.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 89.44% 94.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.07% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.41% 94.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 87.89% 100.00%
CHEMBL255 P29275 Adenosine A2b receptor 87.69% 98.59%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.30% 96.00%
CHEMBL3524 P56524 Histone deacetylase 4 84.64% 92.97%
CHEMBL1937 Q92769 Histone deacetylase 2 83.21% 94.75%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.95% 97.33%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 82.43% 96.09%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.57% 95.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.17% 97.09%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 80.63% 94.23%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 80.57% 96.00%

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.
Petunia integrifolia

Cross-Links

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PubChem 162963541
LOTUS LTS0077967
wikiData Q105004418