Alterlosin I
| Internal ID | 448423a9-d856-495a-b306-bb599a45bdc3 |
| Taxonomy | Benzenoids > Perylenequinones |
| IUPAC Name | (1R,2S,12aR,12bS)-1,2,4,9,12a-pentahydroxy-2,12b-dihydro-1H-perylene-3,10-dione |
| SMILES (Canonical) | C1=CC(=C2C3=C1C4=C5C(=C(C=C4)O)C(=O)C=CC5(C3C(C(C2=O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=C2C3=C1C4=C5C(=C(C=C4)O)C(=O)C=C[C@]5([C@@H]3[C@H]([C@@H](C2=O)O)O)O)O |
| InChI | InChI=1S/C20H14O7/c21-9-4-2-8-7-1-3-10(22)14-12(7)16(18(25)19(26)17(14)24)20(27)6-5-11(23)13(9)15(8)20/h1-6,16,18-19,21-22,25-27H/t16-,18+,19+,20-/m0/s1 |
| InChI Key | YENSFTGZHXXZLK-NBYUQASBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H14O7 |
| Molecular Weight | 366.30 g/mol |
| Exact Mass | 366.07395278 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 0.72 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 0 |
| 120462-02-4 |
| (+)-Alterlosin I |
| DTXSID00152871 |
| 3,10-Perylenedione, 1,2,12a,12b-tetrahydro-1,2,4,9,12a-pentahydroxy-, (1alpha,2beta,12abeta,12balpha)-(+)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9669 | 96.69% |
| Caco-2 | - | 0.9116 | 91.16% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6058 | 60.58% |
| OATP2B1 inhibitior | - | 0.6904 | 69.04% |
| OATP1B1 inhibitior | + | 0.9396 | 93.96% |
| OATP1B3 inhibitior | + | 0.9675 | 96.75% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9088 | 90.88% |
| BSEP inhibitior | - | 0.7344 | 73.44% |
| P-glycoprotein inhibitior | - | 0.9035 | 90.35% |
| P-glycoprotein substrate | - | 0.7311 | 73.11% |
| CYP3A4 substrate | + | 0.5597 | 55.97% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8613 | 86.13% |
| CYP3A4 inhibition | - | 0.5698 | 56.98% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | - | 0.8625 | 86.25% |
| CYP2D6 inhibition | - | 0.8365 | 83.65% |
| CYP1A2 inhibition | + | 0.6211 | 62.11% |
| CYP2C8 inhibition | - | 0.6992 | 69.92% |
| CYP inhibitory promiscuity | - | 0.6898 | 68.98% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9075 | 90.75% |
| Carcinogenicity (trinary) | Warning | 0.4650 | 46.50% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | + | 0.6343 | 63.43% |
| Skin irritation | + | 0.6186 | 61.86% |
| Skin corrosion | - | 0.8400 | 84.00% |
| Ames mutagenesis | + | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8087 | 80.87% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5724 | 57.24% |
| skin sensitisation | + | 0.5956 | 59.56% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.7489 | 74.89% |
| Acute Oral Toxicity (c) | III | 0.6010 | 60.10% |
| Estrogen receptor binding | + | 0.5814 | 58.14% |
| Androgen receptor binding | + | 0.5992 | 59.92% |
| Thyroid receptor binding | - | 0.6156 | 61.56% |
| Glucocorticoid receptor binding | + | 0.8007 | 80.07% |
| Aromatase binding | - | 0.5708 | 57.08% |
| PPAR gamma | + | 0.8172 | 81.72% |
| Honey bee toxicity | - | 0.8643 | 86.43% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9923 | 99.23% |
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 | 94.54% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.89% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.30% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.38% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.27% | 99.23% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 87.45% | 96.12% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.91% | 99.15% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 84.78% | 83.10% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.69% | 91.49% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 83.86% | 91.38% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.81% | 96.67% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.71% | 93.40% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.32% | 93.03% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.88% | 98.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.71% | 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 | 179966 |
| LOTUS | LTS0210524 |
| wikiData | Q83019641 |