11-hydroxychevalone E
| Internal ID | 4bad2b19-881f-4bcd-adce-2eb3d597925e |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | (1R,2S,11S,13S,14R,15S,18S,20R)-13,18-dihydroxy-1,7,11,15,19,19-hexamethyl-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-5-one |
| SMILES (Canonical) | CC1=CC(=O)C2=C(O1)OC3(CC(C4C5(CCC(C(C5CCC4(C3C2)C)(C)C)O)C)O)C |
| SMILES (Isomeric) | CC1=CC(=O)C2=C(O1)O[C@]3(C[C@@H]([C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@H]3C2)C)(C)C)O)C)O)C |
| InChI | InChI=1S/C26H38O5/c1-14-11-16(27)15-12-19-25(5)9-7-18-23(2,3)20(29)8-10-24(18,4)21(25)17(28)13-26(19,6)31-22(15)30-14/h11,17-21,28-29H,7-10,12-13H2,1-6H3/t17-,18-,19-,20-,21+,24-,25-,26-/m0/s1 |
| InChI Key | YZKUFEKNHFVINC-WKFMXCDASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H38O5 |
| Molecular Weight | 430.60 g/mol |
| Exact Mass | 430.27192431 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.24 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| (1R,2S,11S,13S,14R,15S,18S,20R)-13,18-dihydroxy-1,7,11,15,19,19-hexamethyl-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-5-one |
| (1R,2S,11S,13S,14R,15S,18S,20R)-13,18-dihydroxy-1,7,11,15,19,19-hexamethyl-8,10-dioxapentacyclo(12.8.0.02,11.04,9.015,20)docosa-4(9),6-dien-5-one |
| RefChem:77898 |
| CHEBI:211303 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9779 | 97.79% |
| Caco-2 | - | 0.5387 | 53.87% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8298 | 82.98% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8942 | 89.42% |
| OATP1B3 inhibitior | + | 0.8295 | 82.95% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.8321 | 83.21% |
| BSEP inhibitior | + | 0.9726 | 97.26% |
| P-glycoprotein inhibitior | - | 0.5517 | 55.17% |
| P-glycoprotein substrate | - | 0.7088 | 70.88% |
| CYP3A4 substrate | + | 0.6847 | 68.47% |
| CYP2C9 substrate | - | 0.6166 | 61.66% |
| CYP2D6 substrate | - | 0.7855 | 78.55% |
| CYP3A4 inhibition | - | 0.8469 | 84.69% |
| CYP2C9 inhibition | - | 0.9062 | 90.62% |
| CYP2C19 inhibition | - | 0.9095 | 90.95% |
| CYP2D6 inhibition | - | 0.9500 | 95.00% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.7082 | 70.82% |
| CYP inhibitory promiscuity | - | 0.9751 | 97.51% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6517 | 65.17% |
| Eye corrosion | - | 0.9931 | 99.31% |
| Eye irritation | - | 0.9317 | 93.17% |
| Skin irritation | - | 0.6372 | 63.72% |
| Skin corrosion | - | 0.9356 | 93.56% |
| Ames mutagenesis | - | 0.8454 | 84.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7210 | 72.10% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.6217 | 62.17% |
| skin sensitisation | - | 0.8594 | 85.94% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7170 | 71.70% |
| Acute Oral Toxicity (c) | III | 0.4975 | 49.75% |
| Estrogen receptor binding | + | 0.8097 | 80.97% |
| Androgen receptor binding | + | 0.6908 | 69.08% |
| Thyroid receptor binding | + | 0.6587 | 65.87% |
| Glucocorticoid receptor binding | + | 0.8569 | 85.69% |
| Aromatase binding | + | 0.8610 | 86.10% |
| PPAR gamma | + | 0.5905 | 59.05% |
| Honey bee toxicity | - | 0.8017 | 80.17% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9869 | 98.69% |
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 | 96.23% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.38% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.20% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.85% | 89.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.50% | 96.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.06% | 98.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.53% | 93.99% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.12% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.68% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.44% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.86% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.57% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.43% | 86.33% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.54% | 85.11% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 81.24% | 88.84% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.12% | 94.73% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.80% | 89.05% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.05% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146683446 |
| LOTUS | LTS0225268 |
| wikiData | Q105369292 |