Sartorypyrone B
| Internal ID | ae5d3d6d-2377-4ffd-97ef-a4b0fab90a68 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | [(1R,2S,11S,14R,15R,17S,18R,20R)-18-acetyloxy-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-17-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H42O7/c1-16-13-20(33)19-14-24-28(6)11-9-22-27(4,5)25(36-18(3)32)21(35-17(2)31)15-29(22,7)23(28)10-12-30(24,8)37-26(19)34-16/h13,21-25H,9-12,14-15H2,1-8H3/t21-,22-,23-,24-,25-,28+,29-,30-/m0/s1 |
| InChI Key | DFAVZYUGRTVMCA-KNUPVKMWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H42O7 |
| Molecular Weight | 514.60 g/mol |
| Exact Mass | 514.29305367 g/mol |
| Topological Polar Surface Area (TPSA) | 88.10 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.38 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| 1452396-11-0 |
| [(1R,2S,11S,14R,15R,17S,18R,20R)-18-acetyloxy-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),6-dien-17-yl] acetate |
| (2R,3S,4aR,4bR,6aS,12aS,12bR,14aR)-rel-(-)-2,3-bis(acetyloxy)-2,3,4,4a,4b,5,6,6a,12,12a,12b,13,14,14a-tetradecahydro-1,1,4a,6a,9,12b-hexamethyl-1H,11H-phenanthro[2,1-b]pyrano[3,2-e]pyran-11-one |
| HY-138098 |
| CS-0144896 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9768 | 97.68% |
| Caco-2 | - | 0.6494 | 64.94% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8035 | 80.35% |
| OATP2B1 inhibitior | - | 0.8623 | 86.23% |
| OATP1B1 inhibitior | + | 0.8858 | 88.58% |
| OATP1B3 inhibitior | + | 0.9284 | 92.84% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9911 | 99.11% |
| P-glycoprotein inhibitior | + | 0.8047 | 80.47% |
| P-glycoprotein substrate | - | 0.6433 | 64.33% |
| CYP3A4 substrate | + | 0.7005 | 70.05% |
| CYP2C9 substrate | - | 0.5783 | 57.83% |
| CYP2D6 substrate | - | 0.8627 | 86.27% |
| CYP3A4 inhibition | - | 0.7962 | 79.62% |
| CYP2C9 inhibition | - | 0.9014 | 90.14% |
| CYP2C19 inhibition | - | 0.7776 | 77.76% |
| CYP2D6 inhibition | - | 0.9480 | 94.80% |
| CYP1A2 inhibition | + | 0.5768 | 57.68% |
| CYP2C8 inhibition | + | 0.4766 | 47.66% |
| CYP inhibitory promiscuity | - | 0.9466 | 94.66% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6775 | 67.75% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.8897 | 88.97% |
| Skin irritation | - | 0.7246 | 72.46% |
| Skin corrosion | - | 0.9183 | 91.83% |
| Ames mutagenesis | - | 0.7354 | 73.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7292 | 72.92% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.6143 | 61.43% |
| skin sensitisation | - | 0.8738 | 87.38% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.6248 | 62.48% |
| Acute Oral Toxicity (c) | IV | 0.5205 | 52.05% |
| Estrogen receptor binding | + | 0.8038 | 80.38% |
| Androgen receptor binding | + | 0.6754 | 67.54% |
| Thyroid receptor binding | + | 0.5686 | 56.86% |
| Glucocorticoid receptor binding | + | 0.8179 | 81.79% |
| Aromatase binding | + | 0.7964 | 79.64% |
| PPAR gamma | + | 0.7335 | 73.35% |
| Honey bee toxicity | - | 0.7278 | 72.78% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5150 | 51.50% |
| Fish aquatic toxicity | + | 0.9931 | 99.31% |
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 | 97.82% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.68% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.50% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.44% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.42% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.30% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.10% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.13% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.16% | 100.00% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 83.82% | 95.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.21% | 91.19% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.03% | 85.30% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.19% | 92.94% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.09% | 96.43% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.74% | 95.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.32% | 89.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 72547444 |
| LOTUS | LTS0158194 |
| wikiData | Q77279720 |