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[17-[1-[5-acetyloxy-4-(2-hydroxypropan-2-yl)oxolan-2-yl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-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 6cba822e-2182-4e7b-867d-e197377df95a
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters
IUPAC Name [17-[1-[5-acetyloxy-4-(2-hydroxypropan-2-yl)oxolan-2-yl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H50O6/c1-18(28-17-27(30(4,5)35)29(38-28)37-20(3)34)24-10-11-25-23-9-8-21-16-22(36-19(2)33)12-14-31(21,6)26(23)13-15-32(24,25)7/h8,18,22-29,35H,9-17H2,1-7H3
InChI Key OZXUZBHJLSXVTN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H50O6
Molecular Weight 530.70 g/mol
Exact Mass 530.36073931 g/mol
Topological Polar Surface Area (TPSA) 82.10 Ų
XlogP 6.50
Atomic LogP (AlogP) 6.20
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [17-[1-[5-acetyloxy-4-(2-hydroxypropan-2-yl)oxolan-2-yl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-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 + 0.9949 99.49%
Caco-2 - 0.7361 73.61%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8235 82.35%
OATP2B1 inhibitior - 0.7142 71.42%
OATP1B1 inhibitior + 0.9202 92.02%
OATP1B3 inhibitior - 0.4185 41.85%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.5532 55.32%
BSEP inhibitior + 0.8883 88.83%
P-glycoprotein inhibitior + 0.7644 76.44%
P-glycoprotein substrate - 0.5217 52.17%
CYP3A4 substrate + 0.7634 76.34%
CYP2C9 substrate - 0.7983 79.83%
CYP2D6 substrate - 0.8707 87.07%
CYP3A4 inhibition - 0.6589 65.89%
CYP2C9 inhibition - 0.6836 68.36%
CYP2C19 inhibition - 0.8785 87.85%
CYP2D6 inhibition - 0.9611 96.11%
CYP1A2 inhibition - 0.6075 60.75%
CYP2C8 inhibition + 0.6425 64.25%
CYP inhibitory promiscuity - 0.9104 91.04%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5667 56.67%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9281 92.81%
Skin irritation + 0.5275 52.75%
Skin corrosion - 0.9107 91.07%
Ames mutagenesis - 0.8244 82.44%
Human Ether-a-go-go-Related Gene inhibition - 0.4932 49.32%
Micronuclear - 0.6700 67.00%
Hepatotoxicity + 0.5668 56.68%
skin sensitisation - 0.7629 76.29%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.7234 72.34%
Acute Oral Toxicity (c) III 0.3323 33.23%
Estrogen receptor binding + 0.6951 69.51%
Androgen receptor binding + 0.6511 65.11%
Thyroid receptor binding - 0.5886 58.86%
Glucocorticoid receptor binding + 0.6741 67.41%
Aromatase binding + 0.6282 62.82%
PPAR gamma + 0.6465 64.65%
Honey bee toxicity - 0.7393 73.93%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9970 99.70%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.71% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.49% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.12% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.65% 96.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.92% 95.89%
CHEMBL2581 P07339 Cathepsin D 92.70% 98.95%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 92.27% 93.04%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.18% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.91% 96.95%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 90.14% 95.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.53% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.77% 97.14%
CHEMBL2179 P04062 Beta-glucocerebrosidase 87.66% 85.31%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.63% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.62% 95.89%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.96% 96.38%
CHEMBL340 P08684 Cytochrome P450 3A4 85.76% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.40% 86.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.09% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.90% 100.00%
CHEMBL5028 O14672 ADAM10 84.13% 97.50%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 83.69% 89.05%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 83.36% 94.08%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.86% 89.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.84% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.76% 92.62%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.22% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.30% 94.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.20% 91.07%
CHEMBL3401 O75469 Pregnane X receptor 81.05% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.76% 99.17%

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 163023498
LOTUS LTS0255162
wikiData Q105204230