Streptovaricin U
| Internal ID | 73844ee9-250f-4c09-a8b2-ea9923133073 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (2E,4S,5S,6R,7R,8R,9R,10R,11R,12R,13Z,15E)-5,7,9,11-tetrahydroxy-17-[(6-hydroxy-3,7-dimethyl-1,4-dioxonaphthalen-2-yl)amino]-2,4,6,8,10,12,16-heptamethyl-17-oxoheptadeca-2,13,15-trienoic acid |
| SMILES (Canonical) | CC1=CC2=C(C=C1O)C(=O)C(=C(C2=O)NC(=O)C(=CC=CC(C)C(C(C)C(C(C)C(C(C)C(C(C)C=C(C)C(=O)O)O)O)O)O)C)C |
| SMILES (Isomeric) | CC1=CC2=C(C=C1O)C(=O)C(=C(C2=O)NC(=O)/C(=C/C=C\[C@@H](C)[C@H]([C@@H](C)[C@H]([C@@H](C)[C@@H]([C@H](C)[C@H]([C@@H](C)/C=C(\C)/C(=O)O)O)O)O)O)/C)C |
| InChI | InChI=1S/C36H49NO10/c1-16(29(39)22(7)31(41)24(9)32(42)23(8)30(40)19(4)13-20(5)36(46)47)11-10-12-17(2)35(45)37-28-21(6)33(43)26-15-27(38)18(3)14-25(26)34(28)44/h10-16,19,22-24,29-32,38-42H,1-9H3,(H,37,45)(H,46,47)/b11-10-,17-12+,20-13+/t16-,19+,22-,23-,24-,29-,30+,31-,32-/m1/s1 |
| InChI Key | IWYUWDJCRPTLOZ-UIZAHVQOSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C36H49NO10 |
| Molecular Weight | 655.80 g/mol |
| Exact Mass | 655.33564676 g/mol |
| Topological Polar Surface Area (TPSA) | 202.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.63 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 14 |
| SCHEMBL6155620 |
| (2E,4S,5S,6R,7R,8R,9R,10R,11R,12R,13Z,15E)-5,7,9,11-tetrahydroxy-17-[(6-hydroxy-3,7-dimethyl-1,4-dioxonaphthalen-2-yl)amino]-2,4,6,8,10,12,16-heptamethyl-17-oxoheptadeca-2,13,15-trienoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9708 | 97.08% |
| Caco-2 | - | 0.8451 | 84.51% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6299 | 62.99% |
| OATP2B1 inhibitior | + | 0.5841 | 58.41% |
| OATP1B1 inhibitior | + | 0.8795 | 87.95% |
| OATP1B3 inhibitior | + | 0.9324 | 93.24% |
| MATE1 inhibitior | - | 0.9246 | 92.46% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.8656 | 86.56% |
| P-glycoprotein inhibitior | + | 0.6845 | 68.45% |
| P-glycoprotein substrate | - | 0.6160 | 61.60% |
| CYP3A4 substrate | + | 0.6242 | 62.42% |
| CYP2C9 substrate | - | 0.7932 | 79.32% |
| CYP2D6 substrate | - | 0.8860 | 88.60% |
| CYP3A4 inhibition | - | 0.8479 | 84.79% |
| CYP2C9 inhibition | - | 0.7766 | 77.66% |
| CYP2C19 inhibition | - | 0.7763 | 77.63% |
| CYP2D6 inhibition | - | 0.8667 | 86.67% |
| CYP1A2 inhibition | - | 0.6436 | 64.36% |
| CYP2C8 inhibition | - | 0.5831 | 58.31% |
| CYP inhibitory promiscuity | - | 0.5254 | 52.54% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8720 | 87.20% |
| Carcinogenicity (trinary) | Non-required | 0.5452 | 54.52% |
| Eye corrosion | - | 0.9928 | 99.28% |
| Eye irritation | - | 0.9097 | 90.97% |
| Skin irritation | - | 0.8241 | 82.41% |
| Skin corrosion | - | 0.9660 | 96.60% |
| Ames mutagenesis | - | 0.6254 | 62.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5054 | 50.54% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5159 | 51.59% |
| skin sensitisation | - | 0.8768 | 87.68% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.6828 | 68.28% |
| Acute Oral Toxicity (c) | III | 0.6093 | 60.93% |
| Estrogen receptor binding | + | 0.7643 | 76.43% |
| Androgen receptor binding | + | 0.7074 | 70.74% |
| Thyroid receptor binding | + | 0.5756 | 57.56% |
| Glucocorticoid receptor binding | + | 0.6911 | 69.11% |
| Aromatase binding | + | 0.6055 | 60.55% |
| PPAR gamma | + | 0.7427 | 74.27% |
| Honey bee toxicity | - | 0.7991 | 79.91% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9797 | 97.97% |
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 | 97.00% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.22% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.67% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.45% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.31% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.20% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.59% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.20% | 93.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.40% | 100.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 84.38% | 92.29% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.23% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.20% | 98.75% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 83.18% | 90.65% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.87% | 86.33% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.53% | 94.42% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.49% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.43% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 21632520 |
| LOTUS | LTS0109938 |
| wikiData | Q105121974 |