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[10,13-dimethyl-17-(5-methylhexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[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 3eb76e79-13a1-4894-9c5a-a9b002820838
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives
IUPAC Name [10,13-dimethyl-17-(5-methylhexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H48O2/c1-18(2)7-8-19(3)24-11-12-25-23-10-9-21-17-22(30-20(4)29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-19,21-26H,7-17H2,1-6H3
InChI Key PZCACFCRRKXFLZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H48O2
Molecular Weight 416.70 g/mol
Exact Mass 416.365430770 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 9.40
Atomic LogP (AlogP) 7.65
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [10,13-dimethyl-17-(5-methylhexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[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 + 0.9974 99.74%
Caco-2 - 0.5933 59.33%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.6755 67.55%
OATP2B1 inhibitior - 0.5768 57.68%
OATP1B1 inhibitior + 0.8703 87.03%
OATP1B3 inhibitior + 0.8592 85.92%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.7789 77.89%
P-glycoprotein inhibitior - 0.4313 43.13%
P-glycoprotein substrate - 0.6821 68.21%
CYP3A4 substrate + 0.7645 76.45%
CYP2C9 substrate - 0.7965 79.65%
CYP2D6 substrate - 0.8507 85.07%
CYP3A4 inhibition - 0.9181 91.81%
CYP2C9 inhibition - 0.8615 86.15%
CYP2C19 inhibition - 0.5913 59.13%
CYP2D6 inhibition - 0.9644 96.44%
CYP1A2 inhibition - 0.9469 94.69%
CYP2C8 inhibition - 0.8452 84.52%
CYP inhibitory promiscuity - 0.8901 89.01%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6047 60.47%
Eye corrosion - 0.9662 96.62%
Eye irritation - 0.8561 85.61%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9732 97.32%
Ames mutagenesis - 0.7470 74.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4745 47.45%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.6469 64.69%
skin sensitisation + 0.5787 57.87%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity - 0.6500 65.00%
Nephrotoxicity - 0.7753 77.53%
Acute Oral Toxicity (c) III 0.8837 88.37%
Estrogen receptor binding + 0.7874 78.74%
Androgen receptor binding + 0.6832 68.32%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7165 71.65%
Aromatase binding - 0.4934 49.34%
PPAR gamma + 0.5917 59.17%
Honey bee toxicity - 0.6377 63.77%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6155 61.55%
Fish aquatic toxicity + 0.9887 98.87%

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 98.56% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.71% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.14% 94.45%
CHEMBL237 P41145 Kappa opioid receptor 94.62% 98.10%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.97% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 92.26% 91.19%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.19% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.73% 82.69%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.82% 96.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.20% 97.09%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.02% 100.00%
CHEMBL233 P35372 Mu opioid receptor 87.83% 97.93%
CHEMBL2094135 Q96BI3 Gamma-secretase 87.17% 98.05%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.19% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 86.04% 97.79%
CHEMBL2581 P07339 Cathepsin D 86.03% 98.95%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.68% 95.71%
CHEMBL2179 P04062 Beta-glucocerebrosidase 84.74% 85.31%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.39% 96.47%
CHEMBL3921 Q9Y251 Heparanase 83.75% 94.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.60% 89.05%
CHEMBL236 P41143 Delta opioid receptor 82.45% 99.35%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.35% 97.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.23% 94.33%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.79% 95.71%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 81.56% 95.36%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 81.39% 91.65%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.19% 89.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.69% 93.56%
CHEMBL5028 O14672 ADAM10 80.18% 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 163081385
LOTUS LTS0204158
wikiData Q105216912