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[5-(5a,5b,8,8,11a,13b-Hexamethyl-1,2,3,3a,4,5,7a,9,10,11,11b,13a-dodecahydrocyclopenta[a]chrysen-3-yl)-2-acetyloxyhexyl] 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 454da9ec-101e-4271-8f6e-17b6e3885f21
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Hopanoids
IUPAC Name [5-(5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,7a,9,10,11,11b,13a-dodecahydrocyclopenta[a]chrysen-3-yl)-2-acetyloxyhexyl] acetate
SMILES (Canonical) CC(CCC(COC(=O)C)OC(=O)C)C1CCC2(C1CCC3(C2C=CC4C3(C=CC5C4(CCCC5(C)C)C)C)C)C
SMILES (Isomeric) CC(CCC(COC(=O)C)OC(=O)C)C1CCC2(C1CCC3(C2C=CC4C3(C=CC5C4(CCCC5(C)C)C)C)C)C
InChI InChI=1S/C37H58O4/c1-24(11-12-27(41-26(3)39)23-40-25(2)38)28-15-20-34(6)29(28)16-21-36(8)31(34)13-14-32-35(7)19-10-18-33(4,5)30(35)17-22-37(32,36)9/h13-14,17,22,24,27-32H,10-12,15-16,18-21,23H2,1-9H3
InChI Key CTHIACFZCUENAE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H58O4
Molecular Weight 566.90 g/mol
Exact Mass 566.43351033 g/mol
Topological Polar Surface Area (TPSA) 52.60 Ų
XlogP 10.40
Atomic LogP (AlogP) 8.94
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [5-(5a,5b,8,8,11a,13b-Hexamethyl-1,2,3,3a,4,5,7a,9,10,11,11b,13a-dodecahydrocyclopenta[a]chrysen-3-yl)-2-acetyloxyhexyl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9911 99.11%
Caco-2 - 0.7659 76.59%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7903 79.03%
OATP2B1 inhibitior - 0.5758 57.58%
OATP1B1 inhibitior + 0.8305 83.05%
OATP1B3 inhibitior + 0.9205 92.05%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9825 98.25%
P-glycoprotein inhibitior + 0.8163 81.63%
P-glycoprotein substrate - 0.5404 54.04%
CYP3A4 substrate + 0.7199 71.99%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8683 86.83%
CYP3A4 inhibition - 0.7440 74.40%
CYP2C9 inhibition - 0.7972 79.72%
CYP2C19 inhibition - 0.8110 81.10%
CYP2D6 inhibition - 0.9535 95.35%
CYP1A2 inhibition - 0.9217 92.17%
CYP2C8 inhibition - 0.5591 55.91%
CYP inhibitory promiscuity - 0.6113 61.13%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.5800 58.00%
Eye corrosion - 0.9825 98.25%
Eye irritation - 0.9209 92.09%
Skin irritation - 0.7186 71.86%
Skin corrosion - 0.9821 98.21%
Ames mutagenesis - 0.6770 67.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7315 73.15%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.6689 66.89%
skin sensitisation - 0.7040 70.40%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.6286 62.86%
Mitochondrial toxicity - 0.6875 68.75%
Nephrotoxicity - 0.7573 75.73%
Acute Oral Toxicity (c) III 0.5393 53.93%
Estrogen receptor binding + 0.7365 73.65%
Androgen receptor binding + 0.7415 74.15%
Thyroid receptor binding + 0.5446 54.46%
Glucocorticoid receptor binding + 0.6922 69.22%
Aromatase binding + 0.7023 70.23%
PPAR gamma + 0.6489 64.89%
Honey bee toxicity - 0.6904 69.04%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5455 54.55%
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 99.12% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.78% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 95.62% 94.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.48% 94.45%
CHEMBL2581 P07339 Cathepsin D 94.33% 98.95%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 93.31% 82.69%
CHEMBL221 P23219 Cyclooxygenase-1 93.24% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.88% 91.11%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.92% 90.08%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.31% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.21% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.74% 97.09%
CHEMBL3837 P07711 Cathepsin L 87.35% 96.61%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.38% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.23% 95.89%
CHEMBL332 P03956 Matrix metalloproteinase-1 83.54% 94.50%
CHEMBL340 P08684 Cytochrome P450 3A4 82.97% 91.19%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 82.72% 98.33%
CHEMBL3310 Q96DB2 Histone deacetylase 11 82.45% 88.56%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 82.37% 92.95%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.25% 91.07%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.01% 97.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.50% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.45% 86.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.88% 93.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.83% 95.71%

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 162982728
LOTUS LTS0088516
wikiData Q104969799