(22R)-(17bH,21bH)-bis-Homohopan-32-ol acetate
| Internal ID | 3f3e6224-1094-41d7-a2ef-a5bbb7198ca6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Hopanoids |
| IUPAC Name | [(4R)-4-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-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-3-yl]pentyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H58O2/c1-23(11-9-22-36-24(2)35)25-14-19-31(5)26(25)15-20-33(7)28(31)12-13-29-32(6)18-10-17-30(3,4)27(32)16-21-34(29,33)8/h23,25-29H,9-22H2,1-8H3/t23-,25-,26+,27+,28-,29-,31+,32+,33-,34-/m1/s1 |
| InChI Key | YHXLYBAPAPGTCA-DSFAHIJBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H58O2 |
| Molecular Weight | 498.80 g/mol |
| Exact Mass | 498.44368109 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 11.50 |
| Atomic LogP (AlogP) | 9.46 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| CHEBI:211877 |
| [(4R)-4-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-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-3-yl]pentyl] acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9973 | 99.73% |
| Caco-2 | - | 0.7109 | 71.09% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6327 | 63.27% |
| OATP2B1 inhibitior | - | 0.5613 | 56.13% |
| OATP1B1 inhibitior | + | 0.8882 | 88.82% |
| OATP1B3 inhibitior | + | 0.8755 | 87.55% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.9150 | 91.50% |
| P-glycoprotein inhibitior | + | 0.5954 | 59.54% |
| P-glycoprotein substrate | - | 0.7654 | 76.54% |
| CYP3A4 substrate | + | 0.7003 | 70.03% |
| CYP2C9 substrate | - | 0.7965 | 79.65% |
| CYP2D6 substrate | - | 0.8507 | 85.07% |
| CYP3A4 inhibition | - | 0.9266 | 92.66% |
| CYP2C9 inhibition | - | 0.7552 | 75.52% |
| CYP2C19 inhibition | - | 0.6434 | 64.34% |
| CYP2D6 inhibition | - | 0.9396 | 93.96% |
| CYP1A2 inhibition | - | 0.8585 | 85.85% |
| CYP2C8 inhibition | - | 0.6417 | 64.17% |
| CYP inhibitory promiscuity | - | 0.7426 | 74.26% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.5346 | 53.46% |
| Eye corrosion | - | 0.9245 | 92.45% |
| Eye irritation | - | 0.8563 | 85.63% |
| Skin irritation | - | 0.7673 | 76.73% |
| Skin corrosion | - | 0.9879 | 98.79% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6481 | 64.81% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6906 | 69.06% |
| skin sensitisation | - | 0.5347 | 53.47% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5562 | 55.62% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.7677 | 76.77% |
| Acute Oral Toxicity (c) | III | 0.7393 | 73.93% |
| Estrogen receptor binding | + | 0.5745 | 57.45% |
| Androgen receptor binding | + | 0.7969 | 79.69% |
| Thyroid receptor binding | - | 0.4879 | 48.79% |
| Glucocorticoid receptor binding | + | 0.6327 | 63.27% |
| Aromatase binding | + | 0.6763 | 67.63% |
| PPAR gamma | + | 0.5840 | 58.40% |
| Honey bee toxicity | - | 0.8242 | 82.42% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9940 | 99.40% |
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 | 99.33% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.54% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.87% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.52% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.35% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.62% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.46% | 94.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.82% | 94.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.44% | 100.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.75% | 85.31% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.12% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.30% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.47% | 93.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.61% | 90.71% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.57% | 95.17% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.52% | 94.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.49% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.27% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.15% | 90.17% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.36% | 96.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.10% | 90.08% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.99% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.94% | 97.50% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.12% | 100.00% |
| CHEMBL268 | P43235 | Cathepsin K | 80.03% | 96.85% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 80.03% | 92.95% |
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 | 101679117 |
| LOTUS | LTS0169949 |
| wikiData | Q77521536 |