(4aS,10aR)-5,6-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione
| Internal ID | 28a753a3-20f5-4cd0-a065-b0f6cccee228 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (4aS,10aR)-5,6-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione |
| SMILES (Canonical) | CC(C)C1=C(C(=C2C(=C1)C(=O)CC3C2(CCC(=O)C3(C)C)C)O)O |
| SMILES (Isomeric) | CC(C)C1=C(C(=C2C(=C1)C(=O)C[C@@H]3[C@@]2(CCC(=O)C3(C)C)C)O)O |
| InChI | InChI=1S/C20H26O4/c1-10(2)11-8-12-13(21)9-14-19(3,4)15(22)6-7-20(14,5)16(12)18(24)17(11)23/h8,10,14,23-24H,6-7,9H2,1-5H3/t14-,20-/m0/s1 |
| InChI Key | WDKBIUNFLNEEEH-XOBRGWDASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H26O4 |
| Molecular Weight | 330.40 g/mol |
| Exact Mass | 330.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 4.07 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9826 | 98.26% |
| Caco-2 | + | 0.6019 | 60.19% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.9003 | 90.03% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.8792 | 87.92% |
| OATP1B3 inhibitior | + | 0.9378 | 93.78% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.7187 | 71.87% |
| P-glycoprotein inhibitior | - | 0.9257 | 92.57% |
| P-glycoprotein substrate | - | 0.7734 | 77.34% |
| CYP3A4 substrate | + | 0.6057 | 60.57% |
| CYP2C9 substrate | - | 0.7484 | 74.84% |
| CYP2D6 substrate | - | 0.7686 | 76.86% |
| CYP3A4 inhibition | - | 0.7536 | 75.36% |
| CYP2C9 inhibition | - | 0.8982 | 89.82% |
| CYP2C19 inhibition | - | 0.8951 | 89.51% |
| CYP2D6 inhibition | - | 0.9415 | 94.15% |
| CYP1A2 inhibition | + | 0.7266 | 72.66% |
| CYP2C8 inhibition | - | 0.6806 | 68.06% |
| CYP inhibitory promiscuity | - | 0.9500 | 95.00% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6624 | 66.24% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.7582 | 75.82% |
| Skin irritation | - | 0.5595 | 55.95% |
| Skin corrosion | - | 0.9142 | 91.42% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8328 | 83.28% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5488 | 54.88% |
| skin sensitisation | - | 0.8291 | 82.91% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7493 | 74.93% |
| Acute Oral Toxicity (c) | III | 0.7257 | 72.57% |
| Estrogen receptor binding | - | 0.5471 | 54.71% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.6214 | 62.14% |
| Glucocorticoid receptor binding | + | 0.8316 | 83.16% |
| Aromatase binding | - | 0.6939 | 69.39% |
| PPAR gamma | + | 0.7096 | 70.96% |
| Honey bee toxicity | - | 0.7678 | 76.78% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9974 | 99.74% |
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 | 97.74% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.34% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.82% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.45% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.40% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.69% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.58% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.87% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.30% | 99.23% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.96% | 93.31% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 85.32% | 85.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.19% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.46% | 91.19% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.17% | 93.03% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.91% | 96.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.72% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.21% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.70% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.03% | 94.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.02% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.01% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.00% | 93.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.89% | 96.77% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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