Daldinan B
| Internal ID | f7e620b2-331f-4919-b85c-185a9066bd90 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolyl carboxylic acids and derivatives |
| IUPAC Name | 2-[6-hydroxy-1-(2-hydroxy-3-methoxy-5-methylphenyl)-4-methoxy-3-oxo-1H-isoindol-2-yl]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H19NO7/c1-9-4-12(18(24)14(5-9)27-3)17-11-6-10(21)7-13(26-2)16(11)19(25)20(17)8-15(22)23/h4-7,17,21,24H,8H2,1-3H3,(H,22,23) |
| InChI Key | MBLXGHZGBFIPBW-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H19NO7 |
| Molecular Weight | 373.40 g/mol |
| Exact Mass | 373.11615195 g/mol |
| Topological Polar Surface Area (TPSA) | 117.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.05 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8287 | 82.87% |
| Caco-2 | + | 0.5088 | 50.88% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7020 | 70.20% |
| OATP2B1 inhibitior | - | 0.7153 | 71.53% |
| OATP1B1 inhibitior | + | 0.8642 | 86.42% |
| OATP1B3 inhibitior | + | 0.9079 | 90.79% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.5827 | 58.27% |
| P-glycoprotein inhibitior | - | 0.5302 | 53.02% |
| P-glycoprotein substrate | - | 0.7775 | 77.75% |
| CYP3A4 substrate | + | 0.5683 | 56.83% |
| CYP2C9 substrate | - | 0.6120 | 61.20% |
| CYP2D6 substrate | - | 0.8866 | 88.66% |
| CYP3A4 inhibition | - | 0.6881 | 68.81% |
| CYP2C9 inhibition | - | 0.8224 | 82.24% |
| CYP2C19 inhibition | - | 0.5842 | 58.42% |
| CYP2D6 inhibition | - | 0.9118 | 91.18% |
| CYP1A2 inhibition | - | 0.8918 | 89.18% |
| CYP2C8 inhibition | + | 0.6626 | 66.26% |
| CYP inhibitory promiscuity | - | 0.8170 | 81.70% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5056 | 50.56% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.7939 | 79.39% |
| Skin irritation | - | 0.8498 | 84.98% |
| Skin corrosion | - | 0.9562 | 95.62% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8153 | 81.53% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5552 | 55.52% |
| skin sensitisation | - | 0.9238 | 92.38% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7328 | 73.28% |
| Acute Oral Toxicity (c) | III | 0.6804 | 68.04% |
| Estrogen receptor binding | + | 0.7100 | 71.00% |
| Androgen receptor binding | + | 0.6558 | 65.58% |
| Thyroid receptor binding | + | 0.6018 | 60.18% |
| Glucocorticoid receptor binding | + | 0.8200 | 82.00% |
| Aromatase binding | - | 0.6588 | 65.88% |
| PPAR gamma | + | 0.5962 | 59.62% |
| Honey bee toxicity | - | 0.9439 | 94.39% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.7591 | 75.91% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.80% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.70% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.89% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.41% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.23% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.18% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.39% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.63% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.29% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.79% | 99.15% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.78% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.67% | 99.23% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.98% | 90.93% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.90% | 90.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.37% | 93.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.24% | 90.00% |
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 | 139589984 |
| LOTUS | LTS0094137 |
| wikiData | Q104171539 |