Hydroberkeleyone B
| Internal ID | 19c79700-6ec0-46c3-b36d-905816af19e9 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives |
| IUPAC Name | 3-[(1R,2S,6S,7S,9R,11S)-11-hydroxy-5-(2-hydroxypropan-2-yl)-1-methoxycarbonyl-2,6,9,11-tetramethyl-13-methylidene-10,12-dioxo-6-tricyclo[7.3.1.02,7]tridec-4-enyl]propanoic acid |
| SMILES (Canonical) | CC12CC=C(C(C1CC3(C(=C)C2(C(=O)C(C3=O)(C)O)C(=O)OC)C)(C)CCC(=O)O)C(C)(C)O |
| SMILES (Isomeric) | C[C@]12CC=C([C@@]([C@@H]1C[C@@]3(C(=C)[C@]2(C(=O)[C@@](C3=O)(C)O)C(=O)OC)C)(C)CCC(=O)O)C(C)(C)O |
| InChI | InChI=1S/C26H36O8/c1-14-23(5)13-16-22(4,11-10-17(27)28)15(21(2,3)32)9-12-24(16,6)26(14,20(31)34-8)19(30)25(7,33)18(23)29/h9,16,32-33H,1,10-13H2,2-8H3,(H,27,28)/t16-,22+,23+,24-,25-,26-/m0/s1 |
| InChI Key | CQJRHJLQZVCBIG-GSISZECUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H36O8 |
| Molecular Weight | 476.60 g/mol |
| Exact Mass | 476.24101810 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.61 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9844 | 98.44% |
| Caco-2 | - | 0.5872 | 58.72% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8052 | 80.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8749 | 87.49% |
| OATP1B3 inhibitior | - | 0.3640 | 36.40% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.4873 | 48.73% |
| P-glycoprotein inhibitior | - | 0.5578 | 55.78% |
| P-glycoprotein substrate | - | 0.5489 | 54.89% |
| CYP3A4 substrate | + | 0.6654 | 66.54% |
| CYP2C9 substrate | - | 0.6153 | 61.53% |
| CYP2D6 substrate | - | 0.8842 | 88.42% |
| CYP3A4 inhibition | - | 0.5803 | 58.03% |
| CYP2C9 inhibition | - | 0.7501 | 75.01% |
| CYP2C19 inhibition | - | 0.7219 | 72.19% |
| CYP2D6 inhibition | - | 0.9497 | 94.97% |
| CYP1A2 inhibition | - | 0.8251 | 82.51% |
| CYP2C8 inhibition | + | 0.5278 | 52.78% |
| CYP inhibitory promiscuity | - | 0.9400 | 94.00% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9643 | 96.43% |
| Carcinogenicity (trinary) | Non-required | 0.7145 | 71.45% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.8220 | 82.20% |
| Skin irritation | + | 0.5158 | 51.58% |
| Skin corrosion | - | 0.9545 | 95.45% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5435 | 54.35% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5789 | 57.89% |
| skin sensitisation | - | 0.7449 | 74.49% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.8156 | 81.56% |
| Acute Oral Toxicity (c) | I | 0.4872 | 48.72% |
| Estrogen receptor binding | + | 0.5440 | 54.40% |
| Androgen receptor binding | + | 0.6537 | 65.37% |
| Thyroid receptor binding | + | 0.5950 | 59.50% |
| Glucocorticoid receptor binding | + | 0.6455 | 64.55% |
| Aromatase binding | + | 0.7331 | 73.31% |
| PPAR gamma | + | 0.5646 | 56.46% |
| Honey bee toxicity | - | 0.8044 | 80.44% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9963 | 99.63% |
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 | 96.99% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.11% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.75% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.70% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.63% | 83.82% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 89.00% | 94.97% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.54% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.21% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.19% | 91.07% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.37% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.23% | 86.33% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.80% | 90.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.20% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146684248 |
| LOTUS | LTS0160785 |
| wikiData | Q104968051 |