Saptomycin H
| Internal ID | 74dad861-b599-4457-85fd-1329c4376214 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | [(2S,3S,4S,6R)-4-(dimethylamino)-6-[11-hydroxy-5-methyl-2-[2-methyl-3-[(Z)-prop-1-enyl]oxiran-2-yl]-4,7,12-trioxonaphtho[2,3-h]chromen-10-yl]-2,4-dimethyloxan-3-yl] acetate |
| SMILES (Canonical) | CC=CC1C(O1)(C)C2=CC(=O)C3=C(O2)C4=C(C=C3C)C(=O)C5=C(C4=O)C(=C(C=C5)C6CC(C(C(O6)C)OC(=O)C)(C)N(C)C)O |
| SMILES (Isomeric) | C/C=C\C1C(O1)(C)C2=CC(=O)C3=C(O2)C4=C(C=C3C)C(=O)C5=C(C4=O)C(=C(C=C5)[C@H]6C[C@]([C@@H]([C@@H](O6)C)OC(=O)C)(C)N(C)C)O |
| InChI | InChI=1S/C35H37NO9/c1-9-10-24-35(6,45-24)25-14-22(38)26-16(2)13-21-28(32(26)44-25)31(41)27-20(29(21)39)12-11-19(30(27)40)23-15-34(5,36(7)8)33(17(3)42-23)43-18(4)37/h9-14,17,23-24,33,40H,15H2,1-8H3/b10-9-/t17-,23+,24?,33+,34-,35?/m0/s1 |
| InChI Key | SEVRUPDCFLLSBX-VNUBMCJGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H37NO9 |
| Molecular Weight | 615.70 g/mol |
| Exact Mass | 615.24683176 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.87 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8784 | 87.84% |
| Caco-2 | - | 0.8027 | 80.27% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4177 | 41.77% |
| OATP2B1 inhibitior | + | 0.5795 | 57.95% |
| OATP1B1 inhibitior | + | 0.8123 | 81.23% |
| OATP1B3 inhibitior | + | 0.8913 | 89.13% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9765 | 97.65% |
| P-glycoprotein inhibitior | + | 0.8449 | 84.49% |
| P-glycoprotein substrate | + | 0.7906 | 79.06% |
| CYP3A4 substrate | + | 0.7313 | 73.13% |
| CYP2C9 substrate | + | 0.8098 | 80.98% |
| CYP2D6 substrate | - | 0.8199 | 81.99% |
| CYP3A4 inhibition | + | 0.6853 | 68.53% |
| CYP2C9 inhibition | - | 0.8015 | 80.15% |
| CYP2C19 inhibition | - | 0.7701 | 77.01% |
| CYP2D6 inhibition | - | 0.8141 | 81.41% |
| CYP1A2 inhibition | - | 0.6251 | 62.51% |
| CYP2C8 inhibition | + | 0.7109 | 71.09% |
| CYP inhibitory promiscuity | - | 0.7769 | 77.69% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4292 | 42.92% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.9104 | 91.04% |
| Skin irritation | - | 0.7876 | 78.76% |
| Skin corrosion | - | 0.9262 | 92.62% |
| Ames mutagenesis | + | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4117 | 41.17% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.5091 | 50.91% |
| skin sensitisation | - | 0.8648 | 86.48% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6037 | 60.37% |
| Acute Oral Toxicity (c) | III | 0.5768 | 57.68% |
| Estrogen receptor binding | + | 0.7976 | 79.76% |
| Androgen receptor binding | + | 0.7472 | 74.72% |
| Thyroid receptor binding | + | 0.6059 | 60.59% |
| Glucocorticoid receptor binding | + | 0.8504 | 85.04% |
| Aromatase binding | + | 0.6650 | 66.50% |
| PPAR gamma | + | 0.7734 | 77.34% |
| Honey bee toxicity | - | 0.6853 | 68.53% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9684 | 96.84% |
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 | 99.69% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 99.00% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.67% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.07% | 95.56% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 93.37% | 95.64% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.45% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.36% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.40% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.62% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.67% | 95.89% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 88.59% | 94.42% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.78% | 100.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.10% | 96.21% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.87% | 94.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.00% | 93.56% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.59% | 97.33% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.36% | 90.24% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.26% | 96.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.23% | 96.67% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.88% | 90.93% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.75% | 97.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.64% | 99.15% |
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 | 101611972 |
| LOTUS | LTS0214661 |
| wikiData | Q105386980 |