5-O-acetyl-7,14-dihydroxy-protoilludanol
| Internal ID | 92489898-9f1e-47ea-b2e4-22bd89ce54b5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(2R,2aS,3S,4aR,6S,7aR,7bR)-3-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-1,2,2a,4,4a,5,7,7a-octahydrocyclobuta[e]inden-2-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC2(C1C(CC3C2CC(C3)(C)CO)(C)O)C |
| SMILES (Isomeric) | CC(=O)O[C@@H]1C[C@]2([C@@H]1[C@@](C[C@@H]3[C@H]2C[C@@](C3)(C)CO)(C)O)C |
| InChI | InChI=1S/C17H28O4/c1-10(19)21-13-8-16(3)12-7-15(2,9-18)5-11(12)6-17(4,20)14(13)16/h11-14,18,20H,5-9H2,1-4H3/t11-,12-,13-,14-,15+,16-,17+/m1/s1 |
| InChI Key | FISMSZAHUNMKHS-YFFLOQLSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H28O4 |
| Molecular Weight | 296.40 g/mol |
| Exact Mass | 296.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.12 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9860 | 98.60% |
| Caco-2 | + | 0.5058 | 50.58% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6725 | 67.25% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.9526 | 95.26% |
| OATP1B3 inhibitior | + | 0.9150 | 91.50% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7179 | 71.79% |
| P-glycoprotein inhibitior | - | 0.8718 | 87.18% |
| P-glycoprotein substrate | - | 0.8348 | 83.48% |
| CYP3A4 substrate | + | 0.6506 | 65.06% |
| CYP2C9 substrate | - | 0.8104 | 81.04% |
| CYP2D6 substrate | - | 0.8684 | 86.84% |
| CYP3A4 inhibition | - | 0.7677 | 76.77% |
| CYP2C9 inhibition | - | 0.8552 | 85.52% |
| CYP2C19 inhibition | - | 0.8659 | 86.59% |
| CYP2D6 inhibition | - | 0.9595 | 95.95% |
| CYP1A2 inhibition | - | 0.7626 | 76.26% |
| CYP2C8 inhibition | - | 0.8246 | 82.46% |
| CYP inhibitory promiscuity | - | 0.9565 | 95.65% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9413 | 94.13% |
| Carcinogenicity (trinary) | Non-required | 0.6458 | 64.58% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9632 | 96.32% |
| Skin irritation | - | 0.7155 | 71.55% |
| Skin corrosion | - | 0.9700 | 97.00% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6260 | 62.60% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5227 | 52.27% |
| skin sensitisation | - | 0.8671 | 86.71% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.4609 | 46.09% |
| Acute Oral Toxicity (c) | III | 0.6057 | 60.57% |
| Estrogen receptor binding | + | 0.7726 | 77.26% |
| Androgen receptor binding | - | 0.5823 | 58.23% |
| Thyroid receptor binding | + | 0.6543 | 65.43% |
| Glucocorticoid receptor binding | + | 0.7723 | 77.23% |
| Aromatase binding | + | 0.6676 | 66.76% |
| PPAR gamma | - | 0.7174 | 71.74% |
| Honey bee toxicity | - | 0.8024 | 80.24% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9267 | 92.67% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.95% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.33% | 85.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.84% | 96.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.34% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.56% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.93% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.45% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.84% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.49% | 91.24% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.46% | 94.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.82% | 95.50% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.01% | 89.05% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.79% | 97.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.10% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 139583781 |
| LOTUS | LTS0202268 |
| wikiData | Q75067406 |