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3-tert-butyl-5-[1-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]oxolan-2-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 fb056d2f-518a-4f0d-8790-816fbf81bb0e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 3-tert-butyl-5-[1-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]oxolan-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H52O3/c1-19(24-18-23(27(34)35-24)28(2,3)4)20-12-16-32(9)22-10-11-25-29(5,6)26(33)14-15-30(25,7)21(22)13-17-31(20,32)8/h19-20,23-26,33H,10-18H2,1-9H3
InChI Key LQUKLMKTWJIZTL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H52O3
Molecular Weight 484.80 g/mol
Exact Mass 484.39164552 g/mol
Topological Polar Surface Area (TPSA) 46.50 Ų
XlogP 8.20
Atomic LogP (AlogP) 7.71
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-tert-butyl-5-[1-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]oxolan-2-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9973 99.73%
Caco-2 + 0.5478 54.78%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.8088 80.88%
OATP2B1 inhibitior - 0.7214 72.14%
OATP1B1 inhibitior + 0.8635 86.35%
OATP1B3 inhibitior + 0.9612 96.12%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior + 0.6250 62.50%
BSEP inhibitior + 0.9417 94.17%
P-glycoprotein inhibitior + 0.6057 60.57%
P-glycoprotein substrate - 0.6422 64.22%
CYP3A4 substrate + 0.6803 68.03%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8395 83.95%
CYP3A4 inhibition - 0.6274 62.74%
CYP2C9 inhibition - 0.8666 86.66%
CYP2C19 inhibition - 0.7364 73.64%
CYP2D6 inhibition - 0.9387 93.87%
CYP1A2 inhibition - 0.7722 77.22%
CYP2C8 inhibition - 0.5779 57.79%
CYP inhibitory promiscuity - 0.8589 85.89%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5379 53.79%
Eye corrosion - 0.9929 99.29%
Eye irritation - 0.9228 92.28%
Skin irritation + 0.6205 62.05%
Skin corrosion - 0.9280 92.80%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6450 64.50%
Micronuclear - 0.8300 83.00%
Hepatotoxicity + 0.5210 52.10%
skin sensitisation - 0.6477 64.77%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity + 0.7254 72.54%
Acute Oral Toxicity (c) III 0.6361 63.61%
Estrogen receptor binding + 0.7386 73.86%
Androgen receptor binding + 0.7602 76.02%
Thyroid receptor binding + 0.6619 66.19%
Glucocorticoid receptor binding + 0.8115 81.15%
Aromatase binding + 0.7334 73.34%
PPAR gamma + 0.6491 64.91%
Honey bee toxicity - 0.7420 74.20%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9927 99.27%

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 96.05% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.85% 97.09%
CHEMBL2581 P07339 Cathepsin D 90.29% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.41% 85.14%
CHEMBL259 P32245 Melanocortin receptor 4 89.27% 95.38%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 88.46% 92.78%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.37% 89.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 87.40% 85.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.98% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.76% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.21% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.01% 99.23%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.38% 96.77%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.06% 97.14%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.67% 93.04%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.65% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.23% 95.89%
CHEMBL2179 P04062 Beta-glucocerebrosidase 84.16% 85.31%
CHEMBL226 P30542 Adenosine A1 receptor 83.78% 95.93%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 83.08% 95.71%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.23% 95.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.54% 90.08%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.01% 96.47%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.96% 100.00%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.72% 95.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.25% 94.45%

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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Cross-Links

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PubChem 162959162
LOTUS LTS0229265
wikiData Q104171222