Saccharothriolide D
| Internal ID | 51a61af4-cfd7-4678-8141-b357199020a6 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Aminobenzoic acids and derivatives > Aminobenzoic acids |
| IUPAC Name | 2-[[(2S,3R,4R,5R,7S,8R,9S)-2-(3,5-dihydroxyphenyl)-8-hydroxy-3,5,7,9-tetramethyl-6,10-dioxooxecan-4-yl]amino]benzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H31NO8/c1-12-21(27-20-8-6-5-7-19(20)25(32)33)13(2)24(16-9-17(28)11-18(29)10-16)35-26(34)15(4)23(31)14(3)22(12)30/h5-15,21,23-24,27-29,31H,1-4H3,(H,32,33)/t12-,13-,14-,15+,21+,23-,24+/m1/s1 |
| InChI Key | CWHSFNZCFPVDOB-IELUSNEISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H31NO8 |
| Molecular Weight | 485.50 g/mol |
| Exact Mass | 485.20496695 g/mol |
| Topological Polar Surface Area (TPSA) | 153.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.35 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| CHEMBL3941706 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9152 | 91.52% |
| Caco-2 | - | 0.7127 | 71.27% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6192 | 61.92% |
| OATP2B1 inhibitior | - | 0.7111 | 71.11% |
| OATP1B1 inhibitior | + | 0.8556 | 85.56% |
| OATP1B3 inhibitior | + | 0.8397 | 83.97% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7686 | 76.86% |
| P-glycoprotein inhibitior | - | 0.4347 | 43.47% |
| P-glycoprotein substrate | - | 0.6435 | 64.35% |
| CYP3A4 substrate | - | 0.5143 | 51.43% |
| CYP2C9 substrate | + | 0.6056 | 60.56% |
| CYP2D6 substrate | - | 0.8514 | 85.14% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | + | 0.5095 | 50.95% |
| CYP2C19 inhibition | - | 0.5909 | 59.09% |
| CYP2D6 inhibition | - | 0.8366 | 83.66% |
| CYP1A2 inhibition | - | 0.7504 | 75.04% |
| CYP2C8 inhibition | + | 0.6190 | 61.90% |
| CYP inhibitory promiscuity | - | 0.5227 | 52.27% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8665 | 86.65% |
| Carcinogenicity (trinary) | Non-required | 0.4867 | 48.67% |
| Eye corrosion | - | 0.9950 | 99.50% |
| Eye irritation | - | 0.9379 | 93.79% |
| Skin irritation | - | 0.8589 | 85.89% |
| Skin corrosion | - | 0.9577 | 95.77% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7555 | 75.55% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5073 | 50.73% |
| skin sensitisation | - | 0.9212 | 92.12% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.6944 | 69.44% |
| Acute Oral Toxicity (c) | III | 0.7120 | 71.20% |
| Estrogen receptor binding | + | 0.5307 | 53.07% |
| Androgen receptor binding | + | 0.6520 | 65.20% |
| Thyroid receptor binding | - | 0.4871 | 48.71% |
| Glucocorticoid receptor binding | + | 0.6435 | 64.35% |
| Aromatase binding | - | 0.5833 | 58.33% |
| PPAR gamma | + | 0.5316 | 53.16% |
| Honey bee toxicity | - | 0.8871 | 88.71% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9794 | 97.94% |
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 | 97.62% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.10% | 98.95% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 96.30% | 87.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.97% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.80% | 99.23% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 92.19% | 81.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.77% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.61% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.43% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.60% | 94.73% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.33% | 94.42% |
| CHEMBL5847 | P52895 | Aldo-keto reductase family 1 member C2 | 83.08% | 92.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.76% | 93.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.90% | 85.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.76% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.11% | 99.17% |
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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| PubChem | 132525355 |
| LOTUS | LTS0045530 |
| wikiData | Q104971284 |