7-Acetyloxy-4-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,11a,13b-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid
| Internal ID | fe6db3b2-333a-4761-b1be-d318c2adc22a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Hopanoids |
| IUPAC Name | 7-acetyloxy-4-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,11a,13b-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid |
| SMILES (Canonical) | CC(=O)OC1CC2(C(CCC3C2(CC(C4C3(CCC4C(C)(C)O)C)O)C)C5(C1C(CCC5)(C)C(=O)O)C)C |
| SMILES (Isomeric) | CC(=O)OC1CC2(C(CCC3C2(CC(C4C3(CCC4C(C)(C)O)C)O)C)C5(C1C(CCC5)(C)C(=O)O)C)C |
| InChI | InChI=1S/C32H52O6/c1-18(33)38-21-17-32(8)23(29(5)13-9-14-30(6,25(21)29)26(35)36)11-10-22-28(4)15-12-19(27(2,3)37)24(28)20(34)16-31(22,32)7/h19-25,34,37H,9-17H2,1-8H3,(H,35,36) |
| InChI Key | GOSBNJTXZWHKBU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H52O6 |
| Molecular Weight | 532.80 g/mol |
| Exact Mass | 532.37638937 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 5.83 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 7-Acetyloxy-4-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,11a,13b-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/6edc23f0-8646-11ee-835a-f3f2489ab16b.jpg "2D Structure of 7-Acetyloxy-4-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,11a,13b-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9867 | 98.67% |
| Caco-2 | - | 0.7115 | 71.15% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8752 | 87.52% |
| OATP2B1 inhibitior | - | 0.5700 | 57.00% |
| OATP1B1 inhibitior | + | 0.8752 | 87.52% |
| OATP1B3 inhibitior | + | 0.8322 | 83.22% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8321 | 83.21% |
| BSEP inhibitior | + | 0.8268 | 82.68% |
| P-glycoprotein inhibitior | - | 0.4494 | 44.94% |
| P-glycoprotein substrate | - | 0.6777 | 67.77% |
| CYP3A4 substrate | + | 0.6966 | 69.66% |
| CYP2C9 substrate | - | 0.8249 | 82.49% |
| CYP2D6 substrate | - | 0.8700 | 87.00% |
| CYP3A4 inhibition | - | 0.8536 | 85.36% |
| CYP2C9 inhibition | - | 0.8797 | 87.97% |
| CYP2C19 inhibition | - | 0.9401 | 94.01% |
| CYP2D6 inhibition | - | 0.9744 | 97.44% |
| CYP1A2 inhibition | - | 0.8516 | 85.16% |
| CYP2C8 inhibition | + | 0.4726 | 47.26% |
| CYP inhibitory promiscuity | - | 0.9710 | 97.10% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7152 | 71.52% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | - | 0.9279 | 92.79% |
| Skin irritation | + | 0.6392 | 63.92% |
| Skin corrosion | - | 0.9388 | 93.88% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4748 | 47.48% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.6534 | 65.34% |
| skin sensitisation | - | 0.7937 | 79.37% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.7455 | 74.55% |
| Acute Oral Toxicity (c) | III | 0.5664 | 56.64% |
| Estrogen receptor binding | + | 0.5590 | 55.90% |
| Androgen receptor binding | + | 0.7180 | 71.80% |
| Thyroid receptor binding | + | 0.5144 | 51.44% |
| Glucocorticoid receptor binding | + | 0.6768 | 67.68% |
| Aromatase binding | + | 0.7064 | 70.64% |
| PPAR gamma | + | 0.6245 | 62.45% |
| Honey bee toxicity | - | 0.7540 | 75.40% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9930 | 99.30% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.32% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.27% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.90% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.78% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.30% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.29% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.79% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 89.51% | 94.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.39% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.84% | 91.19% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.46% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.21% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.89% | 82.69% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.67% | 93.04% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 82.90% | 94.97% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.44% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.23% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.61% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.61% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.30% | 97.09% |
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.
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| There are no matching plants. |
| PubChem | 73805720 |
| LOTUS | LTS0236955 |
| wikiData | Q105014466 |