Pelorol
| Internal ID | c914b1e5-8990-4fb3-a3be-40522ee80fd5 |
| Taxonomy | Benzenoids > Fluorenes |
| IUPAC Name | methyl (4aS,6aR,11aR,11bS)-9,10-dihydroxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene-7-carboxylate |
| SMILES (Canonical) | CC1(CCCC2(C1CCC3(C2CC4=C3C(=CC(=C4O)O)C(=O)OC)C)C)C |
| SMILES (Isomeric) | C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CC4=C3C(=CC(=C4O)O)C(=O)OC)C)(C)C |
| InChI | InChI=1S/C23H32O4/c1-21(2)8-6-9-22(3)16(21)7-10-23(4)17(22)12-13-18(23)14(20(26)27-5)11-15(24)19(13)25/h11,16-17,24-25H,6-10,12H2,1-5H3/t16-,17+,22-,23+/m0/s1 |
| InChI Key | FFBLMLRQAKGTJN-VQDLLJBESA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C23H32O4 |
| Molecular Weight | 372.50 g/mol |
| Exact Mass | 372.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 4.94 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| SCHEMBL384771 |
| CHEMBL487183 |
| InChI=1/C23H32O4/c1-21(2)8-6-9-22(3)16(21)7-10-23(4)17(22)12-13-18(23)14(20(26)27-5)11-15(24)19(13)25/h11,16-17,24-25H,6-10,12H2,1-5H3/t16-,17+,22-,23+/m0/s |
| methyl (4aS,6aR,11aR,11bS)-9,10-dihydroxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene-7-carboxylate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9846 | 98.46% |
| Caco-2 | + | 0.7039 | 70.39% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8781 | 87.81% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8554 | 85.54% |
| OATP1B3 inhibitior | + | 0.8459 | 84.59% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8571 | 85.71% |
| BSEP inhibitior | + | 0.7295 | 72.95% |
| P-glycoprotein inhibitior | - | 0.6234 | 62.34% |
| P-glycoprotein substrate | - | 0.7918 | 79.18% |
| CYP3A4 substrate | + | 0.6541 | 65.41% |
| CYP2C9 substrate | - | 0.6054 | 60.54% |
| CYP2D6 substrate | - | 0.8094 | 80.94% |
| CYP3A4 inhibition | - | 0.6172 | 61.72% |
| CYP2C9 inhibition | - | 0.6457 | 64.57% |
| CYP2C19 inhibition | - | 0.6912 | 69.12% |
| CYP2D6 inhibition | - | 0.9383 | 93.83% |
| CYP1A2 inhibition | + | 0.7582 | 75.82% |
| CYP2C8 inhibition | + | 0.6725 | 67.25% |
| CYP inhibitory promiscuity | - | 0.9044 | 90.44% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8620 | 86.20% |
| Carcinogenicity (trinary) | Non-required | 0.6071 | 60.71% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.7973 | 79.73% |
| Skin irritation | - | 0.6234 | 62.34% |
| Skin corrosion | - | 0.9482 | 94.82% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3893 | 38.93% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.7135 | 71.35% |
| skin sensitisation | - | 0.8777 | 87.77% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6599 | 65.99% |
| Acute Oral Toxicity (c) | III | 0.5095 | 50.95% |
| Estrogen receptor binding | + | 0.8504 | 85.04% |
| Androgen receptor binding | + | 0.5991 | 59.91% |
| Thyroid receptor binding | + | 0.7476 | 74.76% |
| Glucocorticoid receptor binding | + | 0.9007 | 90.07% |
| Aromatase binding | + | 0.8511 | 85.11% |
| PPAR gamma | + | 0.7265 | 72.65% |
| Honey bee toxicity | - | 0.9120 | 91.20% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5580 | 55.80% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.64% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.09% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.67% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.30% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.47% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.09% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.78% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.72% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.57% | 98.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.29% | 91.07% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.60% | 92.94% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.96% | 91.24% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.70% | 90.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.76% | 94.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.46% | 93.03% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.21% | 95.58% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.59% | 100.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.56% | 97.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.62% | 95.56% |
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 | 10067895 |
| LOTUS | LTS0256802 |
| wikiData | Q104994329 |