(15S,17S)-(-)-sclerodinol
| Internal ID | 78dcef3d-9f58-443e-a4cf-8b6b43c11db9 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | (12S,13R)-2,4-dihydroxy-13-(hydroxymethyl)-8,12,13-trimethyl-3,11-dioxatetracyclo[7.6.1.05,16.010,14]hexadeca-1,4,7,9(16),10(14)-pentaene-6,15-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H16O7/c1-6-4-8(20)10-11-9(6)15-13(18(3,5-19)7(2)24-15)14(21)12(11)17(23)25-16(10)22/h4,7,19,22-23H,5H2,1-3H3/t7-,18+/m0/s1 |
| InChI Key | GUNNDPQJPULDQY-ULCDLSAGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H16O7 |
| Molecular Weight | 344.30 g/mol |
| Exact Mass | 344.08960285 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.49 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9277 | 92.77% |
| Caco-2 | + | 0.5818 | 58.18% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6737 | 67.37% |
| OATP2B1 inhibitior | - | 0.7150 | 71.50% |
| OATP1B1 inhibitior | + | 0.8814 | 88.14% |
| OATP1B3 inhibitior | + | 0.8861 | 88.61% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6340 | 63.40% |
| P-glycoprotein inhibitior | - | 0.8324 | 83.24% |
| P-glycoprotein substrate | - | 0.5791 | 57.91% |
| CYP3A4 substrate | + | 0.5663 | 56.63% |
| CYP2C9 substrate | - | 0.6192 | 61.92% |
| CYP2D6 substrate | - | 0.8427 | 84.27% |
| CYP3A4 inhibition | - | 0.8553 | 85.53% |
| CYP2C9 inhibition | - | 0.6309 | 63.09% |
| CYP2C19 inhibition | - | 0.8340 | 83.40% |
| CYP2D6 inhibition | - | 0.9495 | 94.95% |
| CYP1A2 inhibition | - | 0.6146 | 61.46% |
| CYP2C8 inhibition | - | 0.7685 | 76.85% |
| CYP inhibitory promiscuity | - | 0.7118 | 71.18% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6085 | 60.85% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.6034 | 60.34% |
| Skin irritation | - | 0.7549 | 75.49% |
| Skin corrosion | - | 0.9322 | 93.22% |
| Ames mutagenesis | + | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6664 | 66.64% |
| Micronuclear | - | 0.5026 | 50.26% |
| Hepatotoxicity | + | 0.5927 | 59.27% |
| skin sensitisation | - | 0.8477 | 84.77% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6075 | 60.75% |
| Acute Oral Toxicity (c) | III | 0.5995 | 59.95% |
| Estrogen receptor binding | + | 0.7428 | 74.28% |
| Androgen receptor binding | + | 0.5924 | 59.24% |
| Thyroid receptor binding | - | 0.5059 | 50.59% |
| Glucocorticoid receptor binding | + | 0.7990 | 79.90% |
| Aromatase binding | + | 0.7899 | 78.99% |
| PPAR gamma | + | 0.8051 | 80.51% |
| Honey bee toxicity | - | 0.8793 | 87.93% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9829 | 98.29% |
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% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.74% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.70% | 98.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.27% | 93.99% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.54% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.21% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.21% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.57% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.98% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.31% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.37% | 94.45% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.22% | 94.80% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.19% | 99.15% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.08% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 136679665 |
| LOTUS | LTS0253029 |
| wikiData | Q77497198 |