Paecilomycin D
| Internal ID | 4d5f0e32-a273-4f4a-adf5-464c0fb17ea3 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Benzofuranones |
| IUPAC Name | (3S)-7-hydroxy-5-methoxy-3-[(E,1R,3S,4S,5R,9S)-1,3,4,5,9-pentahydroxydec-6-enyl]-3H-2-benzofuran-1-one |
| SMILES (Canonical) | CC(CC=CC(C(C(CC(C1C2=C(C(=CC(=C2)OC)O)C(=O)O1)O)O)O)O)O |
| SMILES (Isomeric) | C[C@@H](C/C=C/[C@H]([C@H]([C@H](C[C@H]([C@@H]1C2=C(C(=CC(=C2)OC)O)C(=O)O1)O)O)O)O)O |
| InChI | InChI=1S/C19H26O9/c1-9(20)4-3-5-12(21)17(25)14(23)8-15(24)18-11-6-10(27-2)7-13(22)16(11)19(26)28-18/h3,5-7,9,12,14-15,17-18,20-25H,4,8H2,1-2H3/b5-3+/t9-,12+,14-,15+,17+,18-/m0/s1 |
| InChI Key | HINFKBVOBBHDCP-VENKKAMJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H26O9 |
| Molecular Weight | 398.40 g/mol |
| Exact Mass | 398.15768240 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | -0.23 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 9 |
| CHEMBL1094200 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9295 | 92.95% |
| Caco-2 | - | 0.8815 | 88.15% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.5078 | 50.78% |
| OATP2B1 inhibitior | - | 0.8608 | 86.08% |
| OATP1B1 inhibitior | + | 0.8421 | 84.21% |
| OATP1B3 inhibitior | + | 0.9284 | 92.84% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9120 | 91.20% |
| P-glycoprotein inhibitior | - | 0.7160 | 71.60% |
| P-glycoprotein substrate | - | 0.8111 | 81.11% |
| CYP3A4 substrate | + | 0.6130 | 61.30% |
| CYP2C9 substrate | + | 0.6039 | 60.39% |
| CYP2D6 substrate | - | 0.8224 | 82.24% |
| CYP3A4 inhibition | - | 0.6633 | 66.33% |
| CYP2C9 inhibition | - | 0.8787 | 87.87% |
| CYP2C19 inhibition | - | 0.7836 | 78.36% |
| CYP2D6 inhibition | - | 0.7931 | 79.31% |
| CYP1A2 inhibition | - | 0.6534 | 65.34% |
| CYP2C8 inhibition | - | 0.6229 | 62.29% |
| CYP inhibitory promiscuity | - | 0.7158 | 71.58% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9519 | 95.19% |
| Carcinogenicity (trinary) | Non-required | 0.4929 | 49.29% |
| Eye corrosion | - | 0.9808 | 98.08% |
| Eye irritation | - | 0.9463 | 94.63% |
| Skin irritation | - | 0.7424 | 74.24% |
| Skin corrosion | - | 0.9329 | 93.29% |
| Ames mutagenesis | - | 0.5937 | 59.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6652 | 66.52% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.7133 | 71.33% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6539 | 65.39% |
| Acute Oral Toxicity (c) | III | 0.3791 | 37.91% |
| Estrogen receptor binding | + | 0.6485 | 64.85% |
| Androgen receptor binding | + | 0.5612 | 56.12% |
| Thyroid receptor binding | - | 0.5631 | 56.31% |
| Glucocorticoid receptor binding | - | 0.5266 | 52.66% |
| Aromatase binding | - | 0.5641 | 56.41% |
| PPAR gamma | + | 0.5683 | 56.83% |
| Honey bee toxicity | - | 0.7998 | 79.98% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.8872 | 88.72% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.17% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.67% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.12% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.63% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.33% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.27% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.79% | 99.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 93.80% | 91.07% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.60% | 94.73% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 92.08% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.86% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.57% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.82% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.34% | 92.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.18% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.84% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.52% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.00% | 90.71% |
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 | 46834557 |
| LOTUS | LTS0161771 |
| wikiData | Q77491565 |