CID 139590499
| Internal ID | c07d9caa-054f-42ad-b79c-a1a0e2aed567 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolyl carboxylic acids and derivatives |
| IUPAC Name | 2-[(7S,8R)-8-[(3E)-4,8-dimethylnona-3,7-dienyl]-5,7-dihydroxy-8-methyl-3-oxo-1,6,7,9-tetrahydrobenzo[e]isoindol-2-yl]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H35NO5/c1-16(2)7-5-8-17(3)9-6-10-26(4)13-20-18(12-23(26)29)22(28)11-19-21(20)14-27(25(19)32)15-24(30)31/h7,9,11,23,28-29H,5-6,8,10,12-15H2,1-4H3,(H,30,31)/b17-9+/t23-,26+/m0/s1 |
| InChI Key | SBIDNDHCLLIYPY-ZDUHKQCDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H35NO5 |
| Molecular Weight | 441.60 g/mol |
| Exact Mass | 441.25152322 g/mol |
| Topological Polar Surface Area (TPSA) | 98.10 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.37 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9591 | 95.91% |
| Caco-2 | - | 0.6645 | 66.45% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7440 | 74.40% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8484 | 84.84% |
| OATP1B3 inhibitior | + | 0.9233 | 92.33% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8998 | 89.98% |
| P-glycoprotein inhibitior | - | 0.5196 | 51.96% |
| P-glycoprotein substrate | - | 0.5510 | 55.10% |
| CYP3A4 substrate | + | 0.6386 | 63.86% |
| CYP2C9 substrate | - | 0.8166 | 81.66% |
| CYP2D6 substrate | - | 0.8673 | 86.73% |
| CYP3A4 inhibition | - | 0.5173 | 51.73% |
| CYP2C9 inhibition | - | 0.7388 | 73.88% |
| CYP2C19 inhibition | - | 0.6372 | 63.72% |
| CYP2D6 inhibition | - | 0.9180 | 91.80% |
| CYP1A2 inhibition | - | 0.8214 | 82.14% |
| CYP2C8 inhibition | - | 0.6057 | 60.57% |
| CYP inhibitory promiscuity | - | 0.7003 | 70.03% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5110 | 51.10% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.9191 | 91.91% |
| Skin irritation | - | 0.7726 | 77.26% |
| Skin corrosion | - | 0.9265 | 92.65% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4098 | 40.98% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8565 | 85.65% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.5934 | 59.34% |
| Acute Oral Toxicity (c) | III | 0.6969 | 69.69% |
| Estrogen receptor binding | + | 0.6910 | 69.10% |
| Androgen receptor binding | + | 0.6189 | 61.89% |
| Thyroid receptor binding | + | 0.5428 | 54.28% |
| Glucocorticoid receptor binding | + | 0.6569 | 65.69% |
| Aromatase binding | + | 0.6582 | 65.82% |
| PPAR gamma | + | 0.6764 | 67.64% |
| Honey bee toxicity | - | 0.8068 | 80.68% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9920 | 99.20% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.52% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.22% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.23% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.46% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.73% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.52% | 86.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.47% | 93.40% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.37% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.18% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.67% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.42% | 90.71% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.63% | 92.08% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.73% | 91.19% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 82.66% | 95.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.31% | 90.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.85% | 97.05% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.25% | 90.24% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.13% | 90.17% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.01% | 82.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.47% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139590499 |
| LOTUS | LTS0125557 |
| wikiData | Q105249477 |