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7-Hydroxy-17-[1-[4-(2-hydroxypropan-2-yl)-4-methyloxetan-2-yl]ethyl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

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 eaf5c2f1-6e30-4925-b776-5ebeeb021b1d
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives
IUPAC Name 7-hydroxy-17-[1-[4-(2-hydroxypropan-2-yl)-4-methyloxetan-2-yl]ethyl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILES (Canonical) CC(C1CCC2C1(CCC3C2C(CC4=CC(=O)C=CC34C)O)C)C5CC(O5)(C)C(C)(C)O
SMILES (Isomeric) CC(C1CCC2C1(CCC3C2C(CC4=CC(=O)C=CC34C)O)C)C5CC(O5)(C)C(C)(C)O
InChI InChI=1S/C28H42O4/c1-16(23-15-28(6,32-23)25(2,3)31)19-7-8-20-24-21(10-12-27(19,20)5)26(4)11-9-18(29)13-17(26)14-22(24)30/h9,11,13,16,19-24,30-31H,7-8,10,12,14-15H2,1-6H3
InChI Key PICAJQQOEBUQNI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H42O4
Molecular Weight 442.60 g/mol
Exact Mass 442.30830982 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP 4.80
Atomic LogP (AlogP) 4.84
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-Hydroxy-17-[1-[4-(2-hydroxypropan-2-yl)-4-methyloxetan-2-yl]ethyl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9926 99.26%
Caco-2 - 0.6485 64.85%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.7568 75.68%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8336 83.36%
OATP1B3 inhibitior + 0.9485 94.85%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior + 0.6929 69.29%
BSEP inhibitior + 0.8875 88.75%
P-glycoprotein inhibitior - 0.4296 42.96%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.7512 75.12%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8888 88.88%
CYP3A4 inhibition - 0.7571 75.71%
CYP2C9 inhibition - 0.8244 82.44%
CYP2C19 inhibition - 0.8071 80.71%
CYP2D6 inhibition - 0.9260 92.60%
CYP1A2 inhibition - 0.7647 76.47%
CYP2C8 inhibition + 0.5146 51.46%
CYP inhibitory promiscuity - 0.8806 88.06%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5239 52.39%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9758 97.58%
Skin irritation + 0.5596 55.96%
Skin corrosion - 0.9326 93.26%
Ames mutagenesis - 0.5627 56.27%
Human Ether-a-go-go-Related Gene inhibition + 0.6611 66.11%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.6033 60.33%
skin sensitisation - 0.7366 73.66%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.7285 72.85%
Acute Oral Toxicity (c) III 0.5460 54.60%
Estrogen receptor binding + 0.8640 86.40%
Androgen receptor binding + 0.8227 82.27%
Thyroid receptor binding + 0.7067 70.67%
Glucocorticoid receptor binding + 0.8377 83.77%
Aromatase binding + 0.7793 77.93%
PPAR gamma - 0.4860 48.60%
Honey bee toxicity - 0.7851 78.51%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9842 98.42%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.36% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.55% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.40% 85.14%
CHEMBL226 P30542 Adenosine A1 receptor 95.11% 95.93%
CHEMBL218 P21554 Cannabinoid CB1 receptor 95.02% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 94.64% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.44% 96.77%
CHEMBL2581 P07339 Cathepsin D 93.90% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.63% 96.09%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 93.29% 93.04%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.75% 95.56%
CHEMBL1871 P10275 Androgen Receptor 89.97% 96.43%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.66% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.42% 95.89%
CHEMBL2179 P04062 Beta-glucocerebrosidase 86.82% 85.31%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.73% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 86.25% 94.75%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 86.25% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.88% 97.14%
CHEMBL299 P17252 Protein kinase C alpha 84.96% 98.03%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.52% 94.45%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 83.57% 83.10%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.22% 95.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.22% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.56% 86.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.06% 93.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.91% 92.62%
CHEMBL2996 Q05655 Protein kinase C delta 80.70% 97.79%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 80.59% 92.68%

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 85763849
LOTUS LTS0193556
wikiData Q104667609