7beta,8-Epoxy-3beta-hydroxy-4,4,14alpha-trimethyl-12,15,20-trioxo-5alpha-pregn-9(11)-ene
| Internal ID | 69405ddb-4fe6-4a56-8f09-e54725b82b84 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (3S,7S,10S,14R,15S,18R)-15-acetyl-7-hydroxy-6,6,10,14,18-pentamethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-11-ene-13,17-dione |
| SMILES (Canonical) | CC(=O)C1CC(=O)C2(C1(C(=O)C=C3C24C(O4)CC5C3(CCC(C5(C)C)O)C)C)C |
| SMILES (Isomeric) | CC(=O)[C@H]1CC(=O)[C@@]2([C@@]1(C(=O)C=C3C24[C@@H](O4)CC5[C@@]3(CC[C@@H](C5(C)C)O)C)C)C |
| InChI | InChI=1S/C24H32O5/c1-12(25)13-9-18(28)23(6)22(13,5)17(27)10-15-21(4)8-7-16(26)20(2,3)14(21)11-19-24(15,23)29-19/h10,13-14,16,19,26H,7-9,11H2,1-6H3/t13-,14?,16+,19+,21+,22+,23-,24?/m1/s1 |
| InChI Key | MIRXTBPIFWAALT-CFEZUOAUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H32O5 |
| Molecular Weight | 400.50 g/mol |
| Exact Mass | 400.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 84.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 3.03 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| (3S,7S,10S,14R,15S,18R)-15-acetyl-7-hydroxy-6,6,10,14,18-pentamethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-11-ene-13,17-dione |
| (3S,7S,10S,14R,15S,18R)-15-acetyl-7-hydroxy-6,6,10,14,18-pentamethyl-2-oxapentacyclo(9.7.0.01,3.05,10.014,18)octadec-11-ene-13,17-dione |
| RefChem:106637 |
| CHEBI:218555 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9937 | 99.37% |
| Caco-2 | + | 0.5800 | 58.00% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7407 | 74.07% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8574 | 85.74% |
| OATP1B3 inhibitior | + | 0.9303 | 93.03% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5897 | 58.97% |
| BSEP inhibitior | + | 0.6809 | 68.09% |
| P-glycoprotein inhibitior | - | 0.6243 | 62.43% |
| P-glycoprotein substrate | - | 0.6648 | 66.48% |
| CYP3A4 substrate | + | 0.6874 | 68.74% |
| CYP2C9 substrate | - | 0.7939 | 79.39% |
| CYP2D6 substrate | - | 0.8409 | 84.09% |
| CYP3A4 inhibition | - | 0.7262 | 72.62% |
| CYP2C9 inhibition | - | 0.6809 | 68.09% |
| CYP2C19 inhibition | - | 0.7857 | 78.57% |
| CYP2D6 inhibition | - | 0.9506 | 95.06% |
| CYP1A2 inhibition | - | 0.7139 | 71.39% |
| CYP2C8 inhibition | + | 0.5335 | 53.35% |
| CYP inhibitory promiscuity | - | 0.9270 | 92.70% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6008 | 60.08% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9110 | 91.10% |
| Skin irritation | + | 0.5228 | 52.28% |
| Skin corrosion | - | 0.9190 | 91.90% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6147 | 61.47% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5334 | 53.34% |
| skin sensitisation | - | 0.7384 | 73.84% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | + | 0.6298 | 62.98% |
| Acute Oral Toxicity (c) | III | 0.3425 | 34.25% |
| Estrogen receptor binding | + | 0.7400 | 74.00% |
| Androgen receptor binding | + | 0.7431 | 74.31% |
| Thyroid receptor binding | + | 0.6925 | 69.25% |
| Glucocorticoid receptor binding | + | 0.8147 | 81.47% |
| Aromatase binding | + | 0.7132 | 71.32% |
| PPAR gamma | + | 0.6500 | 65.00% |
| Honey bee toxicity | - | 0.8406 | 84.06% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9910 | 99.10% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.31% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.83% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.27% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.02% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.59% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.33% | 98.95% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 90.13% | 85.30% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.96% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.80% | 93.03% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.92% | 95.93% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 87.62% | 88.84% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.99% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.61% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.25% | 97.25% |
| CHEMBL5408 | Q9UHD2 | Serine/threonine-protein kinase TBK1 | 84.69% | 90.48% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.46% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.39% | 90.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.23% | 82.69% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.44% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139591357 |
| LOTUS | LTS0198443 |
| wikiData | Q105165200 |