Hirsutellone E
| Internal ID | d896be43-e97e-469a-b6b0-3800f12ab00f |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | (3S,4R,7R,9S,10S,13S,14S,16S,19S,27S)-19-hydroxy-7-methyl-13-[(Z)-prop-1-enyl]-2-oxa-18-azahexacyclo[19.2.2.13,10.116,19.04,9.014,27]heptacosa-1(24),11,21(25),22-tetraene-15,17-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H35NO4/c1-3-4-18-8-12-20-22-13-16(2)5-11-21(22)27-25(20)24(18)26(31)23-15-29(33,30-28(23)32)14-17-6-9-19(34-27)10-7-17/h3-4,6-10,12,16,18,20-25,27,33H,5,11,13-15H2,1-2H3,(H,30,32)/b4-3-/t16-,18+,20+,21-,22+,23+,24+,25+,27+,29-/m1/s1 |
| InChI Key | BDMMASMTKZZIAT-FNUGVJIGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H35NO4 |
| Molecular Weight | 461.60 g/mol |
| Exact Mass | 461.25660860 g/mol |
| Topological Polar Surface Area (TPSA) | 75.60 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.06 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| (3S,4R,7R,9S,10S,13S,14S,16S,19S,27S)-19-hydroxy-7-methyl-13-[(Z)-prop-1-enyl]-2-oxa-18-azahexacyclo[19.2.2.13,10.116,19.04,9.014,27]heptacosa-1(24),11,21(25),22-tetraene-15,17-dione |
| (3S,4R,7R,9S,10S,13S,14S,16S,19S,27S)-19-hydroxy-7-methyl-13-((Z)-prop-1-enyl)-2-oxa-18-azahexacyclo(19.2.2.13,10.116,19.04,9.014,27)heptacosa-1(24),11,21(25),22-tetraene-15,17-dione |
| RefChem:146490 |
| SCHEMBL24494486 |
| CHEBI:213832 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9967 | 99.67% |
| Caco-2 | - | 0.6366 | 63.66% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7080 | 70.80% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8461 | 84.61% |
| OATP1B3 inhibitior | + | 0.9353 | 93.53% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7572 | 75.72% |
| BSEP inhibitior | + | 0.8673 | 86.73% |
| P-glycoprotein inhibitior | + | 0.7240 | 72.40% |
| P-glycoprotein substrate | + | 0.5775 | 57.75% |
| CYP3A4 substrate | + | 0.6645 | 66.45% |
| CYP2C9 substrate | - | 0.6130 | 61.30% |
| CYP2D6 substrate | - | 0.8128 | 81.28% |
| CYP3A4 inhibition | - | 0.7739 | 77.39% |
| CYP2C9 inhibition | - | 0.8901 | 89.01% |
| CYP2C19 inhibition | - | 0.8484 | 84.84% |
| CYP2D6 inhibition | - | 0.8829 | 88.29% |
| CYP1A2 inhibition | - | 0.8587 | 85.87% |
| CYP2C8 inhibition | + | 0.4558 | 45.58% |
| CYP inhibitory promiscuity | - | 0.8856 | 88.56% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.4964 | 49.64% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9796 | 97.96% |
| Skin irritation | - | 0.7832 | 78.32% |
| Skin corrosion | - | 0.9377 | 93.77% |
| Ames mutagenesis | - | 0.5878 | 58.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7198 | 71.98% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.6302 | 63.02% |
| skin sensitisation | - | 0.8478 | 84.78% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.6360 | 63.60% |
| Acute Oral Toxicity (c) | III | 0.6305 | 63.05% |
| Estrogen receptor binding | + | 0.7096 | 70.96% |
| Androgen receptor binding | + | 0.6746 | 67.46% |
| Thyroid receptor binding | - | 0.5748 | 57.48% |
| Glucocorticoid receptor binding | + | 0.6426 | 64.26% |
| Aromatase binding | + | 0.5539 | 55.39% |
| PPAR gamma | + | 0.6810 | 68.10% |
| Honey bee toxicity | - | 0.7437 | 74.37% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9352 | 93.52% |
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 | 98.35% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.55% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.74% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.48% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.44% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.11% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.77% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.02% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.28% | 90.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.31% | 85.30% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.81% | 99.23% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.47% | 90.24% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.02% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139585977 |
| LOTUS | LTS0036057 |
| wikiData | Q77496120 |