Inonotolide C
| Internal ID | e26bfa1b-db55-4767-b28c-9098c83dd5c5 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxasteroids and derivatives |
| IUPAC Name | (1S,2S,5R,9S,12R,15S,19R)-2-hydroxy-1,5,15-trimethyl-8,13-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-10-en-14-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28O4/c1-17-7-8-20(22)12(15(17)23-10-9-17)11-13-14-18(2,16(21)24-13)5-4-6-19(14,20)3/h11,13-15,22H,4-10H2,1-3H3/t13-,14+,15-,17-,18+,19+,20-/m1/s1 |
| InChI Key | XJQXYQINKYPKNY-CDPRCGLRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O4 |
| Molecular Weight | 332.40 g/mol |
| Exact Mass | 332.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.98 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| (1S,2S,5R,9S,12R,15S,19R)-2-hydroxy-1,5,15-trimethyl-8,13-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-10-en-14-one |
| (1S,2S,5R,9S,12R,15S,19R)-2-hydroxy-1,5,15-trimethyl-8,13-dioxapentacyclo(10.6.1.02,10.05,9.015,19)nonadec-10-en-14-one |
| RefChem:148330 |
| CHEBI:217691 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9945 | 99.45% |
| Caco-2 | + | 0.6799 | 67.99% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8261 | 82.61% |
| OATP2B1 inhibitior | - | 0.8606 | 86.06% |
| OATP1B1 inhibitior | + | 0.8867 | 88.67% |
| OATP1B3 inhibitior | + | 0.9592 | 95.92% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.5648 | 56.48% |
| BSEP inhibitior | - | 0.6517 | 65.17% |
| P-glycoprotein inhibitior | - | 0.7462 | 74.62% |
| P-glycoprotein substrate | - | 0.8249 | 82.49% |
| CYP3A4 substrate | + | 0.6261 | 62.61% |
| CYP2C9 substrate | - | 0.5791 | 57.91% |
| CYP2D6 substrate | - | 0.8316 | 83.16% |
| CYP3A4 inhibition | - | 0.8206 | 82.06% |
| CYP2C9 inhibition | - | 0.8731 | 87.31% |
| CYP2C19 inhibition | - | 0.9241 | 92.41% |
| CYP2D6 inhibition | - | 0.9536 | 95.36% |
| CYP1A2 inhibition | - | 0.8402 | 84.02% |
| CYP2C8 inhibition | - | 0.7730 | 77.30% |
| CYP inhibitory promiscuity | - | 0.9491 | 94.91% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.4139 | 41.39% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.9730 | 97.30% |
| Skin irritation | + | 0.6469 | 64.69% |
| Skin corrosion | - | 0.9337 | 93.37% |
| Ames mutagenesis | - | 0.5637 | 56.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7506 | 75.06% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5553 | 55.53% |
| skin sensitisation | - | 0.8809 | 88.09% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5454 | 54.54% |
| Acute Oral Toxicity (c) | III | 0.5105 | 51.05% |
| Estrogen receptor binding | + | 0.7281 | 72.81% |
| Androgen receptor binding | + | 0.6534 | 65.34% |
| Thyroid receptor binding | + | 0.5627 | 56.27% |
| Glucocorticoid receptor binding | + | 0.7465 | 74.65% |
| Aromatase binding | + | 0.6850 | 68.50% |
| PPAR gamma | - | 0.6199 | 61.99% |
| Honey bee toxicity | - | 0.8535 | 85.35% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9870 | 98.70% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.13% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.16% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.29% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.64% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.49% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.23% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.82% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.78% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.69% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.03% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146684334 |
| LOTUS | LTS0193011 |
| wikiData | Q105329151 |