3beta-Acetoxy-15alpha-hydroxy-22(29)-hopene
| Internal ID | 45fbb33a-fad1-4d15-bfab-be3f530a61eb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Hopanoids |
| IUPAC Name | [(3S,3aS,5S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-5-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-3-prop-1-en-2-yl-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/C32H52O3/c1-19(2)21-12-15-29(6)22(21)18-26(34)32(9)25(29)11-10-24-30(7)16-14-27(35-20(3)33)28(4,5)23(30)13-17-31(24,32)8/h21-27,34H,1,10-18H2,2-9H3/t21-,22+,23+,24-,25-,26+,27+,29+,30+,31-,32+/m1/s1 |
| InChI Key | QSVUNIKEYUWHML-GDHXYORVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H52O3 |
| Molecular Weight | 484.80 g/mol |
| Exact Mass | 484.39164552 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 9.10 |
| Atomic LogP (AlogP) | 7.57 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 3beta-acetoxy-15alpha-hydroxy-22(29)-hopene |
| CHEMBL1928580 |
| Q27137972 |
| (3beta,15alpha)-15-hydroxyhop-22(29)-en-3-yl acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9955 | 99.55% |
| Caco-2 | - | 0.6695 | 66.95% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7607 | 76.07% |
| OATP2B1 inhibitior | - | 0.5702 | 57.02% |
| OATP1B1 inhibitior | + | 0.8345 | 83.45% |
| OATP1B3 inhibitior | - | 0.2646 | 26.46% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.7710 | 77.10% |
| P-glycoprotein inhibitior | - | 0.5232 | 52.32% |
| P-glycoprotein substrate | - | 0.7569 | 75.69% |
| CYP3A4 substrate | + | 0.7004 | 70.04% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8465 | 84.65% |
| CYP3A4 inhibition | - | 0.7434 | 74.34% |
| CYP2C9 inhibition | - | 0.8147 | 81.47% |
| CYP2C19 inhibition | - | 0.7117 | 71.17% |
| CYP2D6 inhibition | - | 0.9450 | 94.50% |
| CYP1A2 inhibition | - | 0.8291 | 82.91% |
| CYP2C8 inhibition | + | 0.4898 | 48.98% |
| CYP inhibitory promiscuity | - | 0.8723 | 87.23% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5735 | 57.35% |
| Eye corrosion | - | 0.9938 | 99.38% |
| Eye irritation | - | 0.8951 | 89.51% |
| Skin irritation | + | 0.7032 | 70.32% |
| Skin corrosion | - | 0.9626 | 96.26% |
| Ames mutagenesis | - | 0.7370 | 73.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5242 | 52.42% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.9000 | 90.00% |
| skin sensitisation | - | 0.5381 | 53.81% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.7413 | 74.13% |
| Acute Oral Toxicity (c) | III | 0.7202 | 72.02% |
| Estrogen receptor binding | + | 0.6998 | 69.98% |
| Androgen receptor binding | + | 0.7032 | 70.32% |
| Thyroid receptor binding | + | 0.5298 | 52.98% |
| Glucocorticoid receptor binding | + | 0.7024 | 70.24% |
| Aromatase binding | + | 0.6973 | 69.73% |
| PPAR gamma | + | 0.6066 | 60.66% |
| Honey bee toxicity | - | 0.6400 | 64.00% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| 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 | 96.72% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.03% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.72% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.64% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.36% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.80% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.78% | 96.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.11% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.87% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.71% | 97.09% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.56% | 95.38% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.50% | 92.62% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.13% | 82.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.15% | 97.79% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.29% | 96.38% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.06% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.23% | 92.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 56602467 |
| LOTUS | LTS0233566 |
| wikiData | Q27137972 |