Roridin M
| Internal ID | d5ddf8a2-45ce-4a97-be03-76e3565d6e66 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes |
| IUPAC Name | (1R,3R,8R,12E,15R,17S,18S,19E,21Z,25S,26S,27S,28R)-28-hydroxy-5,13,17,26-tetramethylspiro[2,10,16,24,29-pentaoxapentacyclo[23.2.1.115,18.03,8.08,26]nonacosa-4,12,19,21-tetraene-27,2'-oxirane]-11,23-dione |
| SMILES (Canonical) | CC1C2C=CC=CC(=O)OC3C(C4C5(C3(C6(CCC(=CC6O4)C)COC(=O)C=C(CC(O1)O2)C)C)CO5)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]2/C=C/C=C\C(=O)O[C@@H]3[C@H]([C@@H]4[C@]5([C@]3([C@]6(CCC(=C[C@H]6O4)C)COC(=O)/C=C(/C[C@H](O1)O2)\C)C)CO5)O |
| InChI | InChI=1S/C29H36O9/c1-16-9-10-28-14-33-22(31)12-17(2)13-23-35-18(3)19(36-23)7-5-6-8-21(30)38-25-24(32)26(37-20(28)11-16)29(15-34-29)27(25,28)4/h5-8,11-12,18-20,23-26,32H,9-10,13-15H2,1-4H3/b7-5+,8-6-,17-12+/t18-,19-,20+,23+,24+,25+,26+,27+,28+,29-/m0/s1 |
| InChI Key | DRYUAYDRFAXIBH-DVLKMXNNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H36O9 |
| Molecular Weight | 528.60 g/mol |
| Exact Mass | 528.23593272 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.68 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| CHEMBL435984 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9459 | 94.59% |
| Caco-2 | - | 0.7333 | 73.33% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7787 | 77.87% |
| OATP2B1 inhibitior | - | 0.8618 | 86.18% |
| OATP1B1 inhibitior | + | 0.8467 | 84.67% |
| OATP1B3 inhibitior | + | 0.9682 | 96.82% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5271 | 52.71% |
| BSEP inhibitior | + | 0.9251 | 92.51% |
| P-glycoprotein inhibitior | + | 0.7761 | 77.61% |
| P-glycoprotein substrate | + | 0.6827 | 68.27% |
| CYP3A4 substrate | + | 0.7045 | 70.45% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8792 | 87.92% |
| CYP3A4 inhibition | - | 0.9368 | 93.68% |
| CYP2C9 inhibition | - | 0.8792 | 87.92% |
| CYP2C19 inhibition | - | 0.8971 | 89.71% |
| CYP2D6 inhibition | - | 0.9327 | 93.27% |
| CYP1A2 inhibition | - | 0.7904 | 79.04% |
| CYP2C8 inhibition | + | 0.4701 | 47.01% |
| CYP inhibitory promiscuity | - | 0.9666 | 96.66% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5117 | 51.17% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.9307 | 93.07% |
| Skin irritation | - | 0.6015 | 60.15% |
| Skin corrosion | - | 0.9206 | 92.06% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7664 | 76.64% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5354 | 53.54% |
| skin sensitisation | - | 0.8503 | 85.03% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.6395 | 63.95% |
| Acute Oral Toxicity (c) | I | 0.4324 | 43.24% |
| Estrogen receptor binding | + | 0.8032 | 80.32% |
| Androgen receptor binding | + | 0.7306 | 73.06% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7808 | 78.08% |
| Aromatase binding | + | 0.6581 | 65.81% |
| PPAR gamma | + | 0.5951 | 59.51% |
| Honey bee toxicity | - | 0.6479 | 64.79% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9665 | 96.65% |
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 | 95.53% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.83% | 91.49% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 94.28% | 94.80% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.49% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.81% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.15% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.02% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.20% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.93% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.78% | 99.23% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 86.79% | 81.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.48% | 85.14% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.33% | 93.40% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 83.54% | 97.47% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.45% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.87% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.55% | 97.09% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.14% | 95.71% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.08% | 86.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.03% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.50% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11813411 |
| LOTUS | LTS0067950 |
| wikiData | Q104987716 |