[5,6-Dihydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate
| Internal ID | 05b77a95-adc7-4b89-8c34-cc4773482924 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Hopanoids |
| IUPAC Name | [5,6-dihydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CCC2(C3CCC4C5(CCC(C5CC(C4(C3(C(CC2C1(C)C)O)C)C)O)C(C)(C)O)C)C |
| SMILES (Isomeric) | CC(=O)OC1CCC2(C3CCC4C5(CCC(C5CC(C4(C3(C(CC2C1(C)C)O)C)C)O)C(C)(C)O)C)C |
| InChI | InChI=1S/C32H54O5/c1-18(33)37-26-13-15-30(7)22-11-10-21-29(6)14-12-19(28(4,5)36)20(29)16-24(34)31(21,8)32(22,9)25(35)17-23(30)27(26,2)3/h19-26,34-36H,10-17H2,1-9H3 |
| InChI Key | NUCRCPGDAUKOEZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H54O5 |
| Molecular Weight | 518.80 g/mol |
| Exact Mass | 518.39712482 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 5.73 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [5,6-Dihydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/12df2f60-82ba-11ee-8fe2-9fcfbb720183.jpg "2D Structure of [5,6-Dihydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9906 | 99.06% |
| Caco-2 | - | 0.7575 | 75.75% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8415 | 84.15% |
| OATP2B1 inhibitior | - | 0.5699 | 56.99% |
| OATP1B1 inhibitior | + | 0.8700 | 87.00% |
| OATP1B3 inhibitior | + | 0.8414 | 84.14% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8321 | 83.21% |
| BSEP inhibitior | + | 0.7180 | 71.80% |
| P-glycoprotein inhibitior | - | 0.4809 | 48.09% |
| P-glycoprotein substrate | - | 0.7785 | 77.85% |
| CYP3A4 substrate | + | 0.6980 | 69.80% |
| CYP2C9 substrate | - | 0.8254 | 82.54% |
| CYP2D6 substrate | - | 0.8496 | 84.96% |
| CYP3A4 inhibition | - | 0.8590 | 85.90% |
| CYP2C9 inhibition | - | 0.8447 | 84.47% |
| CYP2C19 inhibition | - | 0.9240 | 92.40% |
| CYP2D6 inhibition | - | 0.9735 | 97.35% |
| CYP1A2 inhibition | - | 0.7883 | 78.83% |
| CYP2C8 inhibition | - | 0.5710 | 57.10% |
| CYP inhibitory promiscuity | - | 0.9561 | 95.61% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6999 | 69.99% |
| Eye corrosion | - | 0.9933 | 99.33% |
| Eye irritation | - | 0.9108 | 91.08% |
| Skin irritation | + | 0.6893 | 68.93% |
| Skin corrosion | - | 0.9483 | 94.83% |
| Ames mutagenesis | - | 0.7224 | 72.24% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5827 | 58.27% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6965 | 69.65% |
| skin sensitisation | - | 0.7577 | 75.77% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.8148 | 81.48% |
| Acute Oral Toxicity (c) | III | 0.6679 | 66.79% |
| Estrogen receptor binding | + | 0.6917 | 69.17% |
| Androgen receptor binding | + | 0.6979 | 69.79% |
| Thyroid receptor binding | + | 0.5500 | 55.00% |
| Glucocorticoid receptor binding | + | 0.6109 | 61.09% |
| Aromatase binding | + | 0.7227 | 72.27% |
| PPAR gamma | + | 0.6456 | 64.56% |
| Honey bee toxicity | - | 0.6541 | 65.41% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9898 | 98.98% |
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 | 94.98% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.75% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.84% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.35% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.69% | 97.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.18% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.41% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.00% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.68% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.11% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.94% | 95.89% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.23% | 94.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.14% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.88% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.55% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.54% | 96.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.57% | 97.14% |
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 | 76372701 |
| LOTUS | LTS0010405 |
| wikiData | Q104180019 |