20-Nor-3alpha-acetoxy-12-hydroxy-abieta-5,7,9,11,13-pentaene
| Internal ID | 620c02b0-9cec-469b-960d-db95cf47579a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(2R)-6-hydroxy-1,1-dimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-2-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H26O3/c1-12(2)16-10-14-6-8-18-15(17(14)11-19(16)23)7-9-20(21(18,4)5)24-13(3)22/h6,8,10-12,20,23H,7,9H2,1-5H3/t20-/m1/s1 |
| InChI Key | VAOOUXRVYRUSNC-HXUWFJFHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H26O3 |
| Molecular Weight | 326.40 g/mol |
| Exact Mass | 326.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 4.82 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| DTXSID801047356 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | + | 0.6612 | 66.12% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8914 | 89.14% |
| OATP2B1 inhibitior | - | 0.8540 | 85.40% |
| OATP1B1 inhibitior | + | 0.9219 | 92.19% |
| OATP1B3 inhibitior | + | 0.9724 | 97.24% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.5559 | 55.59% |
| P-glycoprotein inhibitior | - | 0.6272 | 62.72% |
| P-glycoprotein substrate | - | 0.6468 | 64.68% |
| CYP3A4 substrate | + | 0.6469 | 64.69% |
| CYP2C9 substrate | + | 0.6061 | 60.61% |
| CYP2D6 substrate | - | 0.7979 | 79.79% |
| CYP3A4 inhibition | - | 0.8860 | 88.60% |
| CYP2C9 inhibition | - | 0.5451 | 54.51% |
| CYP2C19 inhibition | - | 0.7220 | 72.20% |
| CYP2D6 inhibition | - | 0.9248 | 92.48% |
| CYP1A2 inhibition | - | 0.5132 | 51.32% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.9109 | 91.09% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8611 | 86.11% |
| Carcinogenicity (trinary) | Non-required | 0.5178 | 51.78% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.9480 | 94.80% |
| Skin irritation | - | 0.6266 | 62.66% |
| Skin corrosion | - | 0.9704 | 97.04% |
| Ames mutagenesis | - | 0.5454 | 54.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4094 | 40.94% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5073 | 50.73% |
| skin sensitisation | - | 0.8287 | 82.87% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7207 | 72.07% |
| Acute Oral Toxicity (c) | III | 0.8284 | 82.84% |
| Estrogen receptor binding | + | 0.9122 | 91.22% |
| Androgen receptor binding | - | 0.5926 | 59.26% |
| Thyroid receptor binding | + | 0.7408 | 74.08% |
| Glucocorticoid receptor binding | + | 0.8450 | 84.50% |
| Aromatase binding | + | 0.8624 | 86.24% |
| PPAR gamma | + | 0.7360 | 73.60% |
| Honey bee toxicity | - | 0.8676 | 86.76% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5655 | 56.55% |
| Fish aquatic toxicity | + | 0.9907 | 99.07% |
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 | 99.52% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.92% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.58% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.66% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.19% | 99.15% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.83% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.85% | 93.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.99% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.71% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.09% | 95.89% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.57% | 89.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.38% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.71% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.33% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.74% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.07% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 102393971 |
| LOTUS | LTS0018944 |
| wikiData | Q77566601 |