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[17-(6-Hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-6-oxo-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-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 15560927-3a9f-46a5-8505-b1e5e3e6c0bb
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids
IUPAC Name [17-(6-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-6-oxo-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILES (Canonical) CC(CCCC(C)(C)O)C1CCC2C1(CCC3C2CC(=O)C4=CC(CCC34C)OC(=O)C)C
SMILES (Isomeric) CC(CCCC(C)(C)O)C1CCC2C1(CCC3C2CC(=O)C4=CC(CCC34C)OC(=O)C)C
InChI InChI=1S/C29H46O4/c1-18(8-7-13-27(3,4)32)22-9-10-23-21-17-26(31)25-16-20(33-19(2)30)11-14-29(25,6)24(21)12-15-28(22,23)5/h16,18,20-24,32H,7-15,17H2,1-6H3
InChI Key FTEIQSAGHHOQFO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H46O4
Molecular Weight 458.70 g/mol
Exact Mass 458.33960994 g/mol
Topological Polar Surface Area (TPSA) 63.60 Ų
XlogP 6.50
Atomic LogP (AlogP) 6.25
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [17-(6-Hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-6-oxo-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-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 + 0.9951 99.51%
Caco-2 - 0.6100 61.00%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.8901 89.01%
OATP2B1 inhibitior - 0.7145 71.45%
OATP1B1 inhibitior + 0.8229 82.29%
OATP1B3 inhibitior - 0.4367 43.67%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.6282 62.82%
BSEP inhibitior + 0.9309 93.09%
P-glycoprotein inhibitior + 0.7417 74.17%
P-glycoprotein substrate + 0.5269 52.69%
CYP3A4 substrate + 0.7508 75.08%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9177 91.77%
CYP3A4 inhibition - 0.7953 79.53%
CYP2C9 inhibition - 0.8523 85.23%
CYP2C19 inhibition - 0.8939 89.39%
CYP2D6 inhibition - 0.9528 95.28%
CYP1A2 inhibition - 0.9161 91.61%
CYP2C8 inhibition + 0.4525 45.25%
CYP inhibitory promiscuity - 0.8487 84.87%
UGT catelyzed - 0.9000 90.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6969 69.69%
Eye corrosion - 0.9950 99.50%
Eye irritation - 0.9470 94.70%
Skin irritation + 0.7044 70.44%
Skin corrosion - 0.9588 95.88%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6926 69.26%
Micronuclear - 0.6800 68.00%
Hepatotoxicity - 0.6265 62.65%
skin sensitisation - 0.7300 73.00%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.6896 68.96%
Acute Oral Toxicity (c) III 0.7297 72.97%
Estrogen receptor binding + 0.8168 81.68%
Androgen receptor binding + 0.6691 66.91%
Thyroid receptor binding + 0.5369 53.69%
Glucocorticoid receptor binding + 0.7464 74.64%
Aromatase binding + 0.6664 66.64%
PPAR gamma + 0.5903 59.03%
Honey bee toxicity - 0.6725 67.25%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 1.0000 100.00%

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 99.02% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.16% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.76% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.16% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.06% 91.11%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 95.73% 93.04%
CHEMBL2179 P04062 Beta-glucocerebrosidase 93.37% 85.31%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.95% 95.89%
CHEMBL2996 Q05655 Protein kinase C delta 92.24% 97.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.41% 97.09%
CHEMBL237 P41145 Kappa opioid receptor 89.63% 98.10%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.87% 93.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.02% 86.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.55% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.22% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.05% 96.77%
CHEMBL3045 P05771 Protein kinase C beta 86.46% 97.63%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.63% 82.69%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.35% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.75% 95.56%
CHEMBL5028 O14672 ADAM10 82.80% 97.50%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.35% 95.71%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 81.58% 89.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.52% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.39% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.30% 97.14%

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 72972009
LOTUS LTS0094534
wikiData Q105001002