Pulcherrin P
| Internal ID | 978aec6a-29ef-46a9-8a52-2342411b9c02 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 7-hydroxysteroids > 7-alpha-hydroxysteroids |
| IUPAC Name | methyl (3S,4S,4aS,5R,6R,6aR,7S,11aS,11bR)-6-acetyloxy-4-(acetyloxymethyl)-3-benzoyloxy-4a,5-dihydroxy-4,11b-dimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-carboxylate |
| SMILES (Canonical) | CC(=O)OCC1(C(CCC2(C1(C(C(C3C2CC4=C(C3C(=O)OC)C=CO4)OC(=O)C)O)O)C)OC(=O)C5=CC=CC=C5)C |
| SMILES (Isomeric) | CC(=O)OC[C@]1([C@H](CC[C@]2([C@]1([C@@H]([C@@H]([C@@H]3[C@@H]2CC4=C([C@H]3C(=O)OC)C=CO4)OC(=O)C)O)O)C)OC(=O)C5=CC=CC=C5)C |
| InChI | InChI=1S/C32H38O11/c1-17(33)41-16-31(4)23(43-28(36)19-9-7-6-8-10-19)11-13-30(3)21-15-22-20(12-14-40-22)24(29(37)39-5)25(21)26(42-18(2)34)27(35)32(30,31)38/h6-10,12,14,21,23-27,35,38H,11,13,15-16H2,1-5H3/t21-,23-,24+,25+,26+,27+,30+,31-,32-/m0/s1 |
| InChI Key | BGEGLDGDXKNZMR-SFFCGQTESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H38O11 |
| Molecular Weight | 598.60 g/mol |
| Exact Mass | 598.24141202 g/mol |
| Topological Polar Surface Area (TPSA) | 159.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.96 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9179 | 91.79% |
| Caco-2 | - | 0.8001 | 80.01% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8513 | 85.13% |
| OATP2B1 inhibitior | - | 0.8549 | 85.49% |
| OATP1B1 inhibitior | + | 0.7869 | 78.69% |
| OATP1B3 inhibitior | + | 0.8942 | 89.42% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9826 | 98.26% |
| P-glycoprotein inhibitior | + | 0.8322 | 83.22% |
| P-glycoprotein substrate | + | 0.5460 | 54.60% |
| CYP3A4 substrate | + | 0.7277 | 72.77% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8512 | 85.12% |
| CYP3A4 inhibition | - | 0.6442 | 64.42% |
| CYP2C9 inhibition | - | 0.7408 | 74.08% |
| CYP2C19 inhibition | - | 0.8141 | 81.41% |
| CYP2D6 inhibition | - | 0.9654 | 96.54% |
| CYP1A2 inhibition | - | 0.5856 | 58.56% |
| CYP2C8 inhibition | + | 0.8163 | 81.63% |
| CYP inhibitory promiscuity | - | 0.9157 | 91.57% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6462 | 64.62% |
| Eye corrosion | - | 0.9928 | 99.28% |
| Eye irritation | - | 0.9146 | 91.46% |
| Skin irritation | - | 0.7586 | 75.86% |
| Skin corrosion | - | 0.9526 | 95.26% |
| Ames mutagenesis | - | 0.6624 | 66.24% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8209 | 82.09% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5177 | 51.77% |
| skin sensitisation | - | 0.9366 | 93.66% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7419 | 74.19% |
| Acute Oral Toxicity (c) | III | 0.3276 | 32.76% |
| Estrogen receptor binding | + | 0.7967 | 79.67% |
| Androgen receptor binding | + | 0.7704 | 77.04% |
| Thyroid receptor binding | + | 0.5483 | 54.83% |
| Glucocorticoid receptor binding | + | 0.7612 | 76.12% |
| Aromatase binding | + | 0.6706 | 67.06% |
| PPAR gamma | + | 0.6864 | 68.64% |
| Honey bee toxicity | - | 0.7613 | 76.13% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9950 | 99.50% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 99.23% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.72% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.51% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.01% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.37% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.35% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.01% | 98.95% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 90.89% | 91.65% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.65% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.88% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.79% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.55% | 92.62% |
| CHEMBL5028 | O14672 | ADAM10 | 84.53% | 97.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.46% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.77% | 97.09% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 83.40% | 89.44% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.80% | 97.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.63% | 100.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 81.49% | 81.11% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.14% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.02% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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