Chrodrimanin E
| Internal ID | 81b8d495-8278-48bd-9d99-7c855859a7d9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (1S,6R,14R,15S,17R,22S)-10,15-dihydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,20-tetraene-8,19-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H30O6/c1-12-8-14-13-9-18-24(4)7-6-19(27)23(2,3)17(24)11-20(28)25(18,5)31-16(13)10-15(26)21(14)22(29)30-12/h6-7,10,12,17-18,20,26,28H,8-9,11H2,1-5H3/t12-,17+,18+,20+,24+,25-/m1/s1 |
| InChI Key | AUYPZMROTWAQMT-GIOGGLKRSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C25H30O6 |
| Molecular Weight | 426.50 g/mol |
| Exact Mass | 426.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 3.36 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| CHEMBL3581314 |
| CHEBI:156417 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9723 | 97.23% |
| Caco-2 | + | 0.5198 | 51.98% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7110 | 71.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8153 | 81.53% |
| OATP1B3 inhibitior | + | 0.9216 | 92.16% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8127 | 81.27% |
| P-glycoprotein inhibitior | + | 0.5859 | 58.59% |
| P-glycoprotein substrate | - | 0.5739 | 57.39% |
| CYP3A4 substrate | + | 0.6555 | 65.55% |
| CYP2C9 substrate | - | 0.8129 | 81.29% |
| CYP2D6 substrate | - | 0.8666 | 86.66% |
| CYP3A4 inhibition | - | 0.7745 | 77.45% |
| CYP2C9 inhibition | - | 0.8994 | 89.94% |
| CYP2C19 inhibition | - | 0.8850 | 88.50% |
| CYP2D6 inhibition | - | 0.8943 | 89.43% |
| CYP1A2 inhibition | - | 0.7292 | 72.92% |
| CYP2C8 inhibition | + | 0.4563 | 45.63% |
| CYP inhibitory promiscuity | - | 0.9553 | 95.53% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5419 | 54.19% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.8822 | 88.22% |
| Skin irritation | - | 0.6517 | 65.17% |
| Skin corrosion | - | 0.9180 | 91.80% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4823 | 48.23% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.5717 | 57.17% |
| skin sensitisation | - | 0.8001 | 80.01% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6204 | 62.04% |
| Acute Oral Toxicity (c) | III | 0.4020 | 40.20% |
| Estrogen receptor binding | + | 0.6336 | 63.36% |
| Androgen receptor binding | + | 0.7037 | 70.37% |
| Thyroid receptor binding | + | 0.6125 | 61.25% |
| Glucocorticoid receptor binding | + | 0.7659 | 76.59% |
| Aromatase binding | + | 0.5929 | 59.29% |
| PPAR gamma | + | 0.6833 | 68.33% |
| Honey bee toxicity | - | 0.8153 | 81.53% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9955 | 99.55% |
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 | 99.47% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.65% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.16% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.16% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.10% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.60% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.46% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.12% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.49% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.68% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.17% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.91% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.25% | 90.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.57% | 85.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 102194060 |
| LOTUS | LTS0036505 |
| wikiData | Q77280689 |