Diaporindene C
| Internal ID | d9fdb8a3-4a8b-4aad-ba83-bb95f6081130 |
| Taxonomy | Organoheterocyclic compounds > Benzodioxanes > Benzo-1,4-dioxanes |
| IUPAC Name | (2S,3S)-5-hydroxy-2-(2-hydroxypropan-2-yl)-3-[(3S)-3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]-2,3-dihydro-1H-indene-4-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H30O6/c1-13-8-15(23-19(9-13)30-12-20(31-23)25(4,5)29)22-17(24(2,3)28)10-14-6-7-18(27)16(11-26)21(14)22/h6-9,11,17,20,22,27-29H,10,12H2,1-5H3/t17-,20-,22-/m0/s1 |
| InChI Key | VKNKNPXXDILXOC-XJABCFGWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H30O6 |
| Molecular Weight | 426.50 g/mol |
| Exact Mass | 426.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.50 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9894 | 98.94% |
| Caco-2 | + | 0.5589 | 55.89% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8594 | 85.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8566 | 85.66% |
| OATP1B3 inhibitior | + | 0.9150 | 91.50% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8905 | 89.05% |
| P-glycoprotein inhibitior | + | 0.6344 | 63.44% |
| P-glycoprotein substrate | - | 0.5865 | 58.65% |
| CYP3A4 substrate | + | 0.5916 | 59.16% |
| CYP2C9 substrate | - | 0.5860 | 58.60% |
| CYP2D6 substrate | - | 0.7876 | 78.76% |
| CYP3A4 inhibition | - | 0.8733 | 87.33% |
| CYP2C9 inhibition | - | 0.6370 | 63.70% |
| CYP2C19 inhibition | - | 0.5690 | 56.90% |
| CYP2D6 inhibition | - | 0.9141 | 91.41% |
| CYP1A2 inhibition | + | 0.5370 | 53.70% |
| CYP2C8 inhibition | + | 0.5274 | 52.74% |
| CYP inhibitory promiscuity | - | 0.7561 | 75.61% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6265 | 62.65% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.8401 | 84.01% |
| Skin irritation | - | 0.7889 | 78.89% |
| Skin corrosion | - | 0.9489 | 94.89% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.5159 | 51.59% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8477 | 84.77% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7729 | 77.29% |
| Acute Oral Toxicity (c) | III | 0.7038 | 70.38% |
| Estrogen receptor binding | + | 0.8379 | 83.79% |
| Androgen receptor binding | + | 0.7429 | 74.29% |
| Thyroid receptor binding | + | 0.6431 | 64.31% |
| Glucocorticoid receptor binding | + | 0.8310 | 83.10% |
| Aromatase binding | + | 0.7248 | 72.48% |
| PPAR gamma | + | 0.8339 | 83.39% |
| Honey bee toxicity | - | 0.8375 | 83.75% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9451 | 94.51% |
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 |
|---|---|---|---|---|
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 97.73% | 98.11% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.58% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.58% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.61% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.09% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.92% | 89.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 88.81% | 93.18% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.71% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.56% | 100.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.41% | 91.49% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.00% | 100.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.99% | 93.40% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.49% | 94.80% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.46% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.54% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.35% | 86.33% |
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 | 139591469 |
| LOTUS | LTS0133605 |
| wikiData | Q105287892 |