3beta-Acetoxy-15alpha,22-dihydroxyhopane
| Internal ID | b1fbb148-2904-4c05-bf7c-27926f7d4f15 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Hopanoids |
| IUPAC Name | [(3S,3aS,5S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-5-hydroxy-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) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H54O4/c1-19(33)36-26-14-16-30(7)22(27(26,2)3)13-17-31(8)23(30)10-11-24-29(6)15-12-20(28(4,5)35)21(29)18-25(34)32(24,31)9/h20-26,34-35H,10-18H2,1-9H3/t20-,21-,22-,23+,24+,25-,26-,29-,30-,31+,32-/m0/s1 |
| InChI Key | YVAGCSJSVHJSNX-CSTUNLOWSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C32H54O4 |
| Molecular Weight | 502.80 g/mol |
| Exact Mass | 502.40221020 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 7.60 |
| Atomic LogP (AlogP) | 6.76 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 3-Acetoxydustanin |
| CHEMBL1928584 |
| CHEBI:69636 |
| (3beta,15alpha)-15,22-dihydroxyhopan-3-yl acetate |
| Q27137977 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9906 | 99.06% |
| Caco-2 | - | 0.7144 | 71.44% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8415 | 84.15% |
| OATP2B1 inhibitior | - | 0.5692 | 56.92% |
| OATP1B1 inhibitior | + | 0.8161 | 81.61% |
| OATP1B3 inhibitior | + | 0.8414 | 84.14% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8321 | 83.21% |
| BSEP inhibitior | + | 0.6600 | 66.00% |
| P-glycoprotein inhibitior | - | 0.5186 | 51.86% |
| P-glycoprotein substrate | - | 0.7918 | 79.18% |
| CYP3A4 substrate | + | 0.7145 | 71.45% |
| 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 | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.9561 | 95.61% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6999 | 69.99% |
| Eye corrosion | - | 0.9933 | 99.33% |
| Eye irritation | - | 0.9240 | 92.40% |
| Skin irritation | + | 0.6893 | 68.93% |
| Skin corrosion | - | 0.9483 | 94.83% |
| Ames mutagenesis | - | 0.7498 | 74.98% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5780 | 57.80% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.7840 | 78.40% |
| 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 | - | 0.8258 | 82.58% |
| Acute Oral Toxicity (c) | III | 0.6679 | 66.79% |
| Estrogen receptor binding | + | 0.7066 | 70.66% |
| Androgen receptor binding | + | 0.7055 | 70.55% |
| Thyroid receptor binding | + | 0.5528 | 55.28% |
| Glucocorticoid receptor binding | + | 0.6512 | 65.12% |
| Aromatase binding | + | 0.7182 | 71.82% |
| PPAR gamma | + | 0.6199 | 61.99% |
| Honey bee toxicity | - | 0.6453 | 64.53% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.00% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.47% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.31% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.46% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.40% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.20% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.84% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.02% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.76% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.49% | 95.89% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.85% | 94.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.88% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 82.36% | 97.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.33% | 96.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.82% | 92.94% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.21% | 97.14% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.80% | 89.05% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.59% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.55% | 95.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.02% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 57398931 |
| LOTUS | LTS0248400 |
| wikiData | Q27137977 |