[5-(5a,5b,8,8,9,11a,13b-Heptamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,13a-tetradecahydrocyclopenta[a]chrysen-3-yl)-2-acetyloxyhexyl] acetate
| Internal ID | b2b218ec-8159-45b1-81ca-24df036edd46 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Hopanoids |
| IUPAC Name | [5-(5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,13a-tetradecahydrocyclopenta[a]chrysen-3-yl)-2-acetyloxyhexyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| 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/h13-14,24-25,28-33H,11-12,15-23H2,1-10H3 |
| InChI Key | WUFGIRVJCYXXIG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H62O4 |
| Molecular Weight | 582.90 g/mol |
| Exact Mass | 582.46481045 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 11.10 |
| Atomic LogP (AlogP) | 9.41 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [5-(5a,5b,8,8,9,11a,13b-Heptamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,13a-tetradecahydrocyclopenta[a]chrysen-3-yl)-2-acetyloxyhexyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/699fa790-7f28-11ee-a7b9-4722c291d571.jpg "2D Structure of [5-(5a,5b,8,8,9,11a,13b-Heptamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,13a-tetradecahydrocyclopenta[a]chrysen-3-yl)-2-acetyloxyhexyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9911 | 99.11% |
| Caco-2 | - | 0.7775 | 77.75% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7903 | 79.03% |
| OATP2B1 inhibitior | - | 0.5679 | 56.79% |
| OATP1B1 inhibitior | + | 0.8497 | 84.97% |
| OATP1B3 inhibitior | + | 0.9205 | 92.05% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9564 | 95.64% |
| P-glycoprotein inhibitior | + | 0.7888 | 78.88% |
| P-glycoprotein substrate | - | 0.5939 | 59.39% |
| CYP3A4 substrate | + | 0.7134 | 71.34% |
| 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 | - | 0.6383 | 63.83% |
| 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 | - | 0.9120 | 91.20% |
| Skin irritation | - | 0.7186 | 71.86% |
| Skin corrosion | - | 0.9821 | 98.21% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3965 | 39.65% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.7094 | 70.94% |
| 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 | - | 0.8188 | 81.88% |
| Acute Oral Toxicity (c) | III | 0.5393 | 53.93% |
| Estrogen receptor binding | + | 0.6967 | 69.67% |
| Androgen receptor binding | + | 0.7503 | 75.03% |
| Thyroid receptor binding | + | 0.5193 | 51.93% |
| Glucocorticoid receptor binding | + | 0.7114 | 71.14% |
| Aromatase binding | + | 0.7145 | 71.45% |
| PPAR gamma | + | 0.6348 | 63.48% |
| Honey bee toxicity | - | 0.6427 | 64.27% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5045 | 50.45% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 98.73% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.87% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 96.35% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.73% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.74% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.83% | 98.95% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 89.58% | 89.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.12% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.04% | 90.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.31% | 94.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.30% | 100.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 84.57% | 85.31% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.33% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.08% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.30% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.26% | 91.19% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.48% | 89.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.33% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162928337 |
| LOTUS | LTS0023869 |
| wikiData | Q105313012 |