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[15-[4-(3,3-Dimethyloxiran-2-yl)butan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 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 27ae200f-afe3-42ea-9547-4e672051b929
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name [15-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
SMILES (Canonical) CC(CCC1C(O1)(C)C)C2CCC3(C2(CCC45C3CCC6C4(C5)CCC(C6(C)C)OC(=O)C)C)C
SMILES (Isomeric) CC(CCC1C(O1)(C)C)C2CCC3(C2(CCC45C3CCC6C4(C5)CCC(C6(C)C)OC(=O)C)C)C
InChI InChI=1S/C32H52O3/c1-20(9-12-26-28(5,6)35-26)22-13-15-30(8)24-11-10-23-27(3,4)25(34-21(2)33)14-16-31(23)19-32(24,31)18-17-29(22,30)7/h20,22-26H,9-19H2,1-8H3
InChI Key PLCWLUBXTCUJSK-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) 38.80 Ų
XlogP 8.90
Atomic LogP (AlogP) 7.95
H-Bond Acceptor 3
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 [15-[4-(3,3-Dimethyloxiran-2-yl)butan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9921 99.21%
Caco-2 - 0.6381 63.81%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.6330 63.30%
OATP2B1 inhibitior - 0.7093 70.93%
OATP1B1 inhibitior + 0.8128 81.28%
OATP1B3 inhibitior + 0.9565 95.65%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.7338 73.38%
P-glycoprotein inhibitior + 0.6172 61.72%
P-glycoprotein substrate - 0.6328 63.28%
CYP3A4 substrate + 0.6763 67.63%
CYP2C9 substrate - 0.7982 79.82%
CYP2D6 substrate - 0.8443 84.43%
CYP3A4 inhibition - 0.8708 87.08%
CYP2C9 inhibition - 0.5704 57.04%
CYP2C19 inhibition - 0.5278 52.78%
CYP2D6 inhibition - 0.9497 94.97%
CYP1A2 inhibition - 0.8545 85.45%
CYP2C8 inhibition + 0.4454 44.54%
CYP inhibitory promiscuity - 0.8832 88.32%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6892 68.92%
Eye corrosion - 0.9809 98.09%
Eye irritation - 0.9072 90.72%
Skin irritation - 0.6222 62.22%
Skin corrosion - 0.9356 93.56%
Ames mutagenesis - 0.6828 68.28%
Human Ether-a-go-go-Related Gene inhibition + 0.7063 70.63%
Micronuclear - 0.7000 70.00%
Hepatotoxicity - 0.6677 66.77%
skin sensitisation - 0.6278 62.78%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.5777 57.77%
Acute Oral Toxicity (c) III 0.6285 62.85%
Estrogen receptor binding + 0.7459 74.59%
Androgen receptor binding + 0.7720 77.20%
Thyroid receptor binding + 0.5797 57.97%
Glucocorticoid receptor binding + 0.7187 71.87%
Aromatase binding + 0.7474 74.74%
PPAR gamma + 0.6254 62.54%
Honey bee toxicity - 0.6701 67.01%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6755 67.55%
Fish aquatic toxicity + 0.9863 98.63%

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 97.88% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.55% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.04% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.31% 97.25%
CHEMBL3837 P07711 Cathepsin L 90.97% 96.61%
CHEMBL340 P08684 Cytochrome P450 3A4 88.85% 91.19%
CHEMBL2581 P07339 Cathepsin D 87.28% 98.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.15% 96.61%
CHEMBL236 P41143 Delta opioid receptor 86.00% 99.35%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.84% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.00% 92.62%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.88% 95.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.49% 96.77%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.48% 93.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.34% 98.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.21% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.14% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.86% 93.56%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.51% 89.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.27% 89.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.12% 97.28%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.02% 96.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.55% 97.14%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 81.31% 95.36%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.18% 95.89%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 81.05% 97.47%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.92% 100.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.89% 82.50%
CHEMBL233 P35372 Mu opioid receptor 80.63% 97.93%
CHEMBL237 P41145 Kappa opioid receptor 80.58% 98.10%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 80.01% 94.78%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Juncus effusus

Cross-Links

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PubChem 14484269
LOTUS LTS0133483
wikiData Q105210834