Smtp-8
| Internal ID | 056d3020-4df4-4d5c-90be-8b9393974a85 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolyl carboxylic acids and derivatives |
| IUPAC Name | 2,6-bis[2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]hexanoic acid |
| SMILES (Canonical) | CC(=CCCC(=CCCC1(C(CC2=C(C=C3C(=C2O1)CN(C3=O)CCCCC(C(=O)O)N4CC5=C6C(=C(C=C5C4=O)O)CC(C(O6)(C)CCC=C(C)CCC=C(C)C)O)O)O)C)C)C |
| SMILES (Isomeric) | CC(=CCCC(=CCCC1(C(CC2=C(C=C3C(=C2O1)CN(C3=O)CCCCC(C(=O)O)N4CC5=C6C(=C(C=C5C4=O)O)CC(C(O6)(C)CCC=C(C)CCC=C(C)C)O)O)O)C)C)C |
| InChI | InChI=1S/C52H70N2O10/c1-31(2)15-11-17-33(5)19-13-22-51(7)44(57)27-37-42(55)25-35-39(46(37)63-51)29-53(48(35)59)24-10-9-21-41(50(61)62)54-30-40-36(49(54)60)26-43(56)38-28-45(58)52(8,64-47(38)40)23-14-20-34(6)18-12-16-32(3)4/h15-16,19-20,25-26,41,44-45,55-58H,9-14,17-18,21-24,27-30H2,1-8H3,(H,61,62) |
| InChI Key | SJMBRLPDWBJVRZ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C52H70N2O10 |
| Molecular Weight | 883.10 g/mol |
| Exact Mass | 882.50304643 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | 9.30 |
| Atomic LogP (AlogP) | 9.39 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 19 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8929 | 89.29% |
| Caco-2 | - | 0.8444 | 84.44% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6430 | 64.30% |
| OATP2B1 inhibitior | - | 0.8611 | 86.11% |
| OATP1B1 inhibitior | + | 0.8389 | 83.89% |
| OATP1B3 inhibitior | + | 0.9144 | 91.44% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9823 | 98.23% |
| P-glycoprotein inhibitior | + | 0.7611 | 76.11% |
| P-glycoprotein substrate | + | 0.6464 | 64.64% |
| CYP3A4 substrate | + | 0.7063 | 70.63% |
| CYP2C9 substrate | - | 0.8106 | 81.06% |
| CYP2D6 substrate | - | 0.8380 | 83.80% |
| CYP3A4 inhibition | - | 0.8184 | 81.84% |
| CYP2C9 inhibition | - | 0.8733 | 87.33% |
| CYP2C19 inhibition | - | 0.7507 | 75.07% |
| CYP2D6 inhibition | - | 0.9421 | 94.21% |
| CYP1A2 inhibition | - | 0.8926 | 89.26% |
| CYP2C8 inhibition | + | 0.4871 | 48.71% |
| CYP inhibitory promiscuity | - | 0.9317 | 93.17% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4315 | 43.15% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9017 | 90.17% |
| Skin irritation | - | 0.7766 | 77.66% |
| Skin corrosion | - | 0.9325 | 93.25% |
| Ames mutagenesis | - | 0.6237 | 62.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6562 | 65.62% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5705 | 57.05% |
| skin sensitisation | - | 0.8701 | 87.01% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.6684 | 66.84% |
| Acute Oral Toxicity (c) | III | 0.6566 | 65.66% |
| Estrogen receptor binding | + | 0.8044 | 80.44% |
| Androgen receptor binding | + | 0.7420 | 74.20% |
| Thyroid receptor binding | + | 0.5323 | 53.23% |
| Glucocorticoid receptor binding | + | 0.6657 | 66.57% |
| Aromatase binding | + | 0.5973 | 59.73% |
| PPAR gamma | + | 0.7703 | 77.03% |
| Honey bee toxicity | - | 0.7499 | 74.99% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9843 | 98.43% |
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 | 99.41% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.07% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.27% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.07% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.08% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.61% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.83% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.54% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.46% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.21% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.75% | 93.40% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.06% | 92.08% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.84% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.59% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.77% | 94.73% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.87% | 93.31% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.80% | 99.15% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.66% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.81% | 96.95% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.68% | 97.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.82% | 96.77% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.21% | 100.00% |
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 | 72964723 |
| LOTUS | LTS0039115 |
| wikiData | Q77310391 |