13alpha-Ethenyl-13-methyl-19-hydroxy-podocarpa-8(14)-ene-7-one
| Internal ID | ec00c0f7-cacc-43ce-bc49-77211ebbfda3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1S,4aS,4bR,7R,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one |
| SMILES (Canonical) | CC1(CCC2C(=C1)C(=O)CC3C2(CCCC3(C)CO)C)C=C |
| SMILES (Isomeric) | C[C@@]1(CC[C@H]2C(=C1)C(=O)C[C@@H]3[C@@]2(CCC[C@]3(C)CO)C)C=C |
| InChI | InChI=1S/C20H30O2/c1-5-18(2)10-7-15-14(12-18)16(22)11-17-19(3,13-21)8-6-9-20(15,17)4/h5,12,15,17,21H,1,6-11,13H2,2-4H3/t15-,17-,18-,19+,20+/m0/s1 |
| InChI Key | XMIVPSDPPJDOHP-AEEMCCEDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O2 |
| Molecular Weight | 302.50 g/mol |
| Exact Mass | 302.224580195 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.29 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9969 | 99.69% |
| Caco-2 | + | 0.7917 | 79.17% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6850 | 68.50% |
| OATP2B1 inhibitior | - | 0.8571 | 85.71% |
| OATP1B1 inhibitior | + | 0.8337 | 83.37% |
| OATP1B3 inhibitior | + | 0.9167 | 91.67% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.6686 | 66.86% |
| BSEP inhibitior | + | 0.7825 | 78.25% |
| P-glycoprotein inhibitior | - | 0.8691 | 86.91% |
| P-glycoprotein substrate | - | 0.8670 | 86.70% |
| CYP3A4 substrate | + | 0.5975 | 59.75% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8665 | 86.65% |
| CYP3A4 inhibition | - | 0.6938 | 69.38% |
| CYP2C9 inhibition | - | 0.6338 | 63.38% |
| CYP2C19 inhibition | - | 0.5898 | 58.98% |
| CYP2D6 inhibition | - | 0.9123 | 91.23% |
| CYP1A2 inhibition | - | 0.7741 | 77.41% |
| CYP2C8 inhibition | - | 0.7703 | 77.03% |
| CYP inhibitory promiscuity | - | 0.8395 | 83.95% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6122 | 61.22% |
| Eye corrosion | - | 0.9828 | 98.28% |
| Eye irritation | - | 0.8997 | 89.97% |
| Skin irritation | - | 0.6726 | 67.26% |
| Skin corrosion | - | 0.9724 | 97.24% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3931 | 39.31% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.6565 | 65.65% |
| skin sensitisation | - | 0.6529 | 65.29% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7709 | 77.09% |
| Acute Oral Toxicity (c) | III | 0.8150 | 81.50% |
| Estrogen receptor binding | + | 0.6071 | 60.71% |
| Androgen receptor binding | + | 0.5887 | 58.87% |
| Thyroid receptor binding | + | 0.5955 | 59.55% |
| Glucocorticoid receptor binding | + | 0.7352 | 73.52% |
| Aromatase binding | + | 0.5960 | 59.60% |
| PPAR gamma | + | 0.5342 | 53.42% |
| Honey bee toxicity | - | 0.8428 | 84.28% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9809 | 98.09% |
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 | 97.45% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.20% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.14% | 97.25% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 89.32% | 97.05% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.92% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.71% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.70% | 82.69% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 87.79% | 99.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.87% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.16% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.06% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.06% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.79% | 93.04% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.82% | 85.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.77% | 93.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.25% | 100.00% |
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compound!
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