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[5-(5a,5b,8,8,9,11a,13b-Heptamethyl-1,2,3,3a,4,5,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[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 bea53b38-6373-48d5-8ae8-f77f0d5026a3
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Hopanoids
IUPAC Name [5-(5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3-yl)-2-acetyloxyhexyl] acetate
SMILES (Canonical) CC1CCC2(C3CCC4C5(CCC(C5CCC4(C3(C=CC2C1(C)C)C)C)C(C)CCC(COC(=O)C)OC(=O)C)C)C
SMILES (Isomeric) CC1CCC2(C3CCC4C5(CCC(C5CCC4(C3(C=CC2C1(C)C)C)C)C(C)CCC(COC(=O)C)OC(=O)C)C)C
InChI InChI=1S/C38H62O4/c1-24(11-12-28(42-27(4)40)23-41-26(3)39)29-16-20-35(7)30(29)17-21-37(9)32(35)13-14-33-36(8)19-15-25(2)34(5,6)31(36)18-22-38(33,37)10/h18,22,24-25,28-33H,11-17,19-21,23H2,1-10H3
InChI Key LNLQVKKAQFSXTN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H62O4
Molecular Weight 582.90 g/mol
Exact Mass 582.46481045 g/mol
Topological Polar Surface Area (TPSA) 52.60 Ų
XlogP 11.30
Atomic LogP (AlogP) 9.41
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,8,8,9,11a,13b-Heptamethyl-1,2,3,3a,4,5,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[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 - 0.7730 77.30%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7903 79.03%
OATP2B1 inhibitior - 0.5698 56.98%
OATP1B1 inhibitior + 0.8412 84.12%
OATP1B3 inhibitior + 0.9205 92.05%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9573 95.73%
P-glycoprotein inhibitior + 0.8065 80.65%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.7234 72.34%
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 + 0.4735 47.35%
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 - 0.9169 91.69%
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 - 0.3728 37.28%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.7209 72.09%
skin sensitisation - 0.7040 70.40%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.6286 62.86%
Mitochondrial toxicity - 0.6875 68.75%
Nephrotoxicity - 0.8097 80.97%
Acute Oral Toxicity (c) III 0.5393 53.93%
Estrogen receptor binding + 0.7092 70.92%
Androgen receptor binding + 0.7582 75.82%
Thyroid receptor binding + 0.5282 52.82%
Glucocorticoid receptor binding + 0.7202 72.02%
Aromatase binding + 0.7295 72.95%
PPAR gamma + 0.6601 66.01%
Honey bee toxicity - 0.6491 64.91%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.5255 52.55%
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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.87% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.47% 97.25%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 95.76% 82.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.53% 94.45%
CHEMBL2581 P07339 Cathepsin D 93.77% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 91.30% 90.17%
CHEMBL2179 P04062 Beta-glucocerebrosidase 91.18% 85.31%
CHEMBL1937 Q92769 Histone deacetylase 2 90.43% 94.75%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.77% 91.11%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 86.97% 89.05%
CHEMBL325 Q13547 Histone deacetylase 1 86.50% 95.92%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.12% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.58% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.16% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.59% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.79% 97.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.48% 90.08%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.31% 96.61%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.22% 97.29%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.68% 86.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.40% 93.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.72% 96.77%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 81.64% 95.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.46% 96.47%
CHEMBL340 P08684 Cytochrome P450 3A4 81.24% 91.19%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.78% 93.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.29% 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 162872021
LOTUS LTS0094159
wikiData Q105154388