Dictyosporione A
| Internal ID | 4a9eb5e8-d221-4648-aec9-9eb648dcb786 |
| Taxonomy | Benzenoids > Indanes > Indanones |
| IUPAC Name | (2R,3S,5'R)-3,5',7-trihydroxy-4-methoxy-5-methyl-2'-(3-methylbut-2-enyl)spiro[3H-indene-2,6'-cyclohex-2-ene]-1,1'-dione |
| SMILES (Canonical) | CC1=CC(=C2C(=C1OC)C(C3(C2=O)C(CC=C(C3=O)CC=C(C)C)O)O)O |
| SMILES (Isomeric) | CC1=CC(=C2C(=C1OC)[C@@H]([C@]3(C2=O)[C@@H](CC=C(C3=O)CC=C(C)C)O)O)O |
| InChI | InChI=1S/C21H24O6/c1-10(2)5-6-12-7-8-14(23)21(18(12)24)19(25)15-13(22)9-11(3)17(27-4)16(15)20(21)26/h5,7,9,14,20,22-23,26H,6,8H2,1-4H3/t14-,20+,21-/m1/s1 |
| InChI Key | KIGLYXNVNQDBTF-PUCZYUMASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H24O6 |
| Molecular Weight | 372.40 g/mol |
| Exact Mass | 372.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.54 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| CHEMBL4530685 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9943 | 99.43% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7561 | 75.61% |
| OATP2B1 inhibitior | - | 0.7176 | 71.76% |
| OATP1B1 inhibitior | + | 0.9335 | 93.35% |
| OATP1B3 inhibitior | + | 0.9235 | 92.35% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6121 | 61.21% |
| P-glycoprotein inhibitior | - | 0.6414 | 64.14% |
| P-glycoprotein substrate | - | 0.7622 | 76.22% |
| CYP3A4 substrate | + | 0.5961 | 59.61% |
| CYP2C9 substrate | - | 0.7943 | 79.43% |
| CYP2D6 substrate | - | 0.8015 | 80.15% |
| CYP3A4 inhibition | - | 0.6177 | 61.77% |
| CYP2C9 inhibition | + | 0.5473 | 54.73% |
| CYP2C19 inhibition | + | 0.6374 | 63.74% |
| CYP2D6 inhibition | - | 0.7397 | 73.97% |
| CYP1A2 inhibition | + | 0.6555 | 65.55% |
| CYP2C8 inhibition | - | 0.5696 | 56.96% |
| CYP inhibitory promiscuity | + | 0.7318 | 73.18% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9311 | 93.11% |
| Carcinogenicity (trinary) | Non-required | 0.6368 | 63.68% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.7138 | 71.38% |
| Skin irritation | - | 0.6872 | 68.72% |
| Skin corrosion | - | 0.9392 | 93.92% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7700 | 77.00% |
| Micronuclear | - | 0.5841 | 58.41% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7417 | 74.17% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6270 | 62.70% |
| Acute Oral Toxicity (c) | III | 0.4157 | 41.57% |
| Estrogen receptor binding | + | 0.6028 | 60.28% |
| Androgen receptor binding | + | 0.5265 | 52.65% |
| Thyroid receptor binding | + | 0.6040 | 60.40% |
| Glucocorticoid receptor binding | + | 0.7969 | 79.69% |
| Aromatase binding | - | 0.5710 | 57.10% |
| PPAR gamma | + | 0.7472 | 74.72% |
| Honey bee toxicity | - | 0.8303 | 83.03% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9946 | 99.46% |
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 | 99.13% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.70% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.22% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.16% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 93.02% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.64% | 96.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.92% | 94.75% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.48% | 93.40% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.33% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.65% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.22% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.89% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.88% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.64% | 85.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.50% | 91.07% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.17% | 94.73% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.57% | 92.62% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.58% | 93.99% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.01% | 82.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.93% | 89.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.89% | 96.90% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.86% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.90% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.35% | 91.19% |
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 | 145720775 |
| LOTUS | LTS0023363 |
| wikiData | Q105141497 |