Saccharothrixone D
| Internal ID | ba566a65-9300-4c38-8f10-85bebb95f83a |
| Taxonomy | Benzenoids > Naphthacenes > Tetracenequinones |
| IUPAC Name | methyl (6aS,7R,10aS)-6a,10a,12-trihydroxy-3,7,10-trimethoxy-1-methyl-6,8,11-trioxo-7H-tetracene-2-carboxylate |
| SMILES (Canonical) | CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)C4(C(=CC(=O)C(C4(C3=O)O)OC)OC)O)OC)C(=O)OC |
| SMILES (Isomeric) | CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)[C@]4(C(=CC(=O)[C@@H]([C@]4(C3=O)O)OC)OC)O)OC)C(=O)OC |
| InChI | InChI=1S/C24H22O11/c1-9-15-10(7-13(32-2)16(9)22(29)35-5)6-11-17(18(15)26)20(28)23(30)14(33-3)8-12(25)21(34-4)24(23,31)19(11)27/h6-8,21,26,30-31H,1-5H3/t21-,23-,24-/m0/s1 |
| InChI Key | GGJYJLRNKHMHQJ-XWGVYQGASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H22O11 |
| Molecular Weight | 486.40 g/mol |
| Exact Mass | 486.11621151 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 0.62 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| CHEMBL3609770 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9817 | 98.17% |
| Caco-2 | - | 0.5646 | 56.46% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7623 | 76.23% |
| OATP2B1 inhibitior | - | 0.8589 | 85.89% |
| OATP1B1 inhibitior | + | 0.7382 | 73.82% |
| OATP1B3 inhibitior | + | 0.8923 | 89.23% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8154 | 81.54% |
| P-glycoprotein inhibitior | + | 0.7298 | 72.98% |
| P-glycoprotein substrate | + | 0.5085 | 50.85% |
| CYP3A4 substrate | + | 0.6753 | 67.53% |
| CYP2C9 substrate | - | 0.8076 | 80.76% |
| CYP2D6 substrate | - | 0.8718 | 87.18% |
| CYP3A4 inhibition | - | 0.8022 | 80.22% |
| CYP2C9 inhibition | - | 0.9099 | 90.99% |
| CYP2C19 inhibition | - | 0.8906 | 89.06% |
| CYP2D6 inhibition | - | 0.9258 | 92.58% |
| CYP1A2 inhibition | - | 0.6386 | 63.86% |
| CYP2C8 inhibition | + | 0.7744 | 77.44% |
| CYP inhibitory promiscuity | - | 0.8207 | 82.07% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8838 | 88.38% |
| Carcinogenicity (trinary) | Non-required | 0.4589 | 45.89% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.8567 | 85.67% |
| Skin irritation | - | 0.7078 | 70.78% |
| Skin corrosion | - | 0.9459 | 94.59% |
| Ames mutagenesis | - | 0.5554 | 55.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7225 | 72.25% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5334 | 53.34% |
| skin sensitisation | - | 0.8104 | 81.04% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.5557 | 55.57% |
| Acute Oral Toxicity (c) | III | 0.3938 | 39.38% |
| Estrogen receptor binding | + | 0.7104 | 71.04% |
| Androgen receptor binding | + | 0.6980 | 69.80% |
| Thyroid receptor binding | + | 0.5938 | 59.38% |
| Glucocorticoid receptor binding | + | 0.6473 | 64.73% |
| Aromatase binding | + | 0.5489 | 54.89% |
| PPAR gamma | + | 0.6085 | 60.85% |
| Honey bee toxicity | - | 0.8390 | 83.90% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9967 | 99.67% |
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 | 99.06% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.78% | 91.11% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 93.01% | 94.42% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.64% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.65% | 98.95% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 89.37% | 91.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.27% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.16% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.73% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.15% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.40% | 98.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.28% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.99% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.67% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.38% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.19% | 90.71% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.39% | 92.94% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.17% | 96.00% |
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 | 122187812 |
| LOTUS | LTS0050689 |
| wikiData | Q77422296 |