Hirsutellone D
| Internal ID | 90de80c1-4257-4275-9356-872fafa33ee3 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | (3S,4R,7R,9S,10S,13S,14S,16R,20S,27S)-7-methyl-13-[(Z)-prop-1-enyl]-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(25),11,22(26),23-tetraene-15,17,19-trione |
| SMILES (Canonical) | CC=CC1C=CC2C3CC(CCC3C4C2C1C(=O)C5C(CC6=CC=C(O4)C=C6)C(=O)NC5=O)C |
| SMILES (Isomeric) | C/C=C\[C@H]1C=C[C@H]2[C@@H]3C[C@@H](CC[C@H]3[C@H]4[C@@H]2[C@H]1C(=O)[C@H]5[C@H](CC6=CC=C(O4)C=C6)C(=O)NC5=O)C |
| InChI | InChI=1S/C29H33NO4/c1-3-4-17-8-12-19-21-13-15(2)5-11-20(21)27-24(19)23(17)26(31)25-22(28(32)30-29(25)33)14-16-6-9-18(34-27)10-7-16/h3-4,6-10,12,15,17,19-25,27H,5,11,13-14H2,1-2H3,(H,30,32,33)/b4-3-/t15-,17+,19+,20-,21+,22+,23+,24+,25-,27+/m1/s1 |
| InChI Key | QHZOVZGDOREFMP-USVFEKCESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H33NO4 |
| Molecular Weight | 459.60 g/mol |
| Exact Mass | 459.24095853 g/mol |
| Topological Polar Surface Area (TPSA) | 72.50 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.12 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| (3S,4R,7R,9S,10S,13S,14S,16R,20S,27S)-7-methyl-13-[(Z)-prop-1-enyl]-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(25),11,22(26),23-tetraene-15,17,19-trione |
| (3S,4R,7R,9S,10S,13S,14S,16R,20S,27S)-7-methyl-13-((Z)-prop-1-enyl)-2-oxa-18-azahexacyclo(20.2.2.13,10.04,9.016,20.014,27)heptacosa-1(25),11,22(26),23-tetraene-15,17,19-trione |
| RefChem:146489 |
| SCHEMBL22432410 |
| CHEBI:218095 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.6483 | 64.83% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6644 | 66.44% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8248 | 82.48% |
| OATP1B3 inhibitior | + | 0.9333 | 93.33% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7143 | 71.43% |
| BSEP inhibitior | + | 0.9020 | 90.20% |
| P-glycoprotein inhibitior | + | 0.7576 | 75.76% |
| P-glycoprotein substrate | + | 0.5958 | 59.58% |
| CYP3A4 substrate | + | 0.6563 | 65.63% |
| CYP2C9 substrate | - | 0.7992 | 79.92% |
| CYP2D6 substrate | - | 0.7911 | 79.11% |
| CYP3A4 inhibition | - | 0.7483 | 74.83% |
| CYP2C9 inhibition | - | 0.7571 | 75.71% |
| CYP2C19 inhibition | - | 0.7263 | 72.63% |
| CYP2D6 inhibition | - | 0.8816 | 88.16% |
| CYP1A2 inhibition | - | 0.5871 | 58.71% |
| CYP2C8 inhibition | + | 0.5639 | 56.39% |
| CYP inhibitory promiscuity | - | 0.6390 | 63.90% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5097 | 50.97% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.9800 | 98.00% |
| Skin irritation | - | 0.7973 | 79.73% |
| Skin corrosion | - | 0.9431 | 94.31% |
| Ames mutagenesis | - | 0.6907 | 69.07% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8419 | 84.19% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.6052 | 60.52% |
| skin sensitisation | - | 0.8637 | 86.37% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.7702 | 77.02% |
| Acute Oral Toxicity (c) | III | 0.6730 | 67.30% |
| Estrogen receptor binding | + | 0.6644 | 66.44% |
| Androgen receptor binding | + | 0.7059 | 70.59% |
| Thyroid receptor binding | - | 0.5307 | 53.07% |
| Glucocorticoid receptor binding | + | 0.7317 | 73.17% |
| Aromatase binding | - | 0.5094 | 50.94% |
| PPAR gamma | + | 0.6564 | 65.64% |
| Honey bee toxicity | - | 0.6637 | 66.37% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9873 | 98.73% |
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 | 97.74% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.30% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.13% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.61% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 91.68% | 94.80% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 88.63% | 97.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.13% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.91% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.15% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.52% | 96.09% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.89% | 85.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.68% | 86.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.73% | 93.40% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 81.90% | 88.84% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.79% | 92.94% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.17% | 86.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.76% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11201992 |
| LOTUS | LTS0118002 |
| wikiData | Q77566104 |