15-Hydroperoxy-8alpha,12alpha-epidioxyabieta-13-ene-19-oic acid methyl ester
| Internal ID | c17982c4-e833-494c-ac5d-350a8eb32fca |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | methyl (1S,4R,5S,9S,10R,12S)-16-(2-hydroperoxypropan-2-yl)-5,9-dimethyl-13,14-dioxatetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-5-carboxylate |
| SMILES (Canonical) | CC12CCCC(C1CCC34C2CC(C(=C3)C(C)(C)OO)OO4)(C)C(=O)OC |
| SMILES (Isomeric) | C[C@]12CCC[C@]([C@@H]1CC[C@@]34[C@@H]2C[C@@H](C(=C3)C(C)(C)OO)OO4)(C)C(=O)OC |
| InChI | InChI=1S/C21H32O6/c1-18(2,26-23)13-12-21-10-7-15-19(3,16(21)11-14(13)25-27-21)8-6-9-20(15,4)17(22)24-5/h12,14-16,23H,6-11H2,1-5H3/t14-,15+,16+,19-,20-,21-/m0/s1 |
| InChI Key | JTMNVWQNMNACAS-DETUAXERSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O6 |
| Molecular Weight | 380.50 g/mol |
| Exact Mass | 380.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 74.20 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 4.05 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9544 | 95.44% |
| Caco-2 | + | 0.7130 | 71.30% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5062 | 50.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8658 | 86.58% |
| OATP1B3 inhibitior | + | 0.9201 | 92.01% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8176 | 81.76% |
| P-glycoprotein inhibitior | - | 0.5640 | 56.40% |
| P-glycoprotein substrate | - | 0.6374 | 63.74% |
| CYP3A4 substrate | + | 0.6759 | 67.59% |
| CYP2C9 substrate | - | 0.8042 | 80.42% |
| CYP2D6 substrate | - | 0.8105 | 81.05% |
| CYP3A4 inhibition | - | 0.7991 | 79.91% |
| CYP2C9 inhibition | - | 0.7451 | 74.51% |
| CYP2C19 inhibition | - | 0.7623 | 76.23% |
| CYP2D6 inhibition | - | 0.9124 | 91.24% |
| CYP1A2 inhibition | - | 0.6879 | 68.79% |
| CYP2C8 inhibition | - | 0.6477 | 64.77% |
| CYP inhibitory promiscuity | - | 0.8865 | 88.65% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6424 | 64.24% |
| Eye corrosion | - | 0.9742 | 97.42% |
| Eye irritation | - | 0.9289 | 92.89% |
| Skin irritation | - | 0.7127 | 71.27% |
| Skin corrosion | - | 0.9453 | 94.53% |
| Ames mutagenesis | - | 0.5654 | 56.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5587 | 55.87% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.7100 | 71.00% |
| skin sensitisation | - | 0.7257 | 72.57% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6443 | 64.43% |
| Acute Oral Toxicity (c) | III | 0.4964 | 49.64% |
| Estrogen receptor binding | + | 0.8831 | 88.31% |
| Androgen receptor binding | + | 0.6377 | 63.77% |
| Thyroid receptor binding | + | 0.7493 | 74.93% |
| Glucocorticoid receptor binding | + | 0.8473 | 84.73% |
| Aromatase binding | + | 0.6888 | 68.88% |
| PPAR gamma | + | 0.5465 | 54.65% |
| Honey bee toxicity | - | 0.8446 | 84.46% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9622 | 96.22% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.32% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.78% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.78% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.47% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.17% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.58% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.28% | 97.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.12% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.28% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.24% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.10% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.27% | 82.69% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.23% | 96.77% |
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