7-ethenyl-3,6-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
| Internal ID | 13c590b1-9e1b-4dfe-93b1-7eae7eb2459a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 7-ethenyl-3,6-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid |
| SMILES (Canonical) | CC12CC(CC(C1CC=C3C2CC(C(C3)(C)C=C)O)(C)C(=O)O)O |
| SMILES (Isomeric) | CC12CC(CC(C1CC=C3C2CC(C(C3)(C)C=C)O)(C)C(=O)O)O |
| InChI | InChI=1S/C20H30O4/c1-5-18(2)9-12-6-7-15-19(3,14(12)8-16(18)22)10-13(21)11-20(15,4)17(23)24/h5-6,13-16,21-22H,1,7-11H2,2-4H3,(H,23,24) |
| InChI Key | FADJIPYNWIKCST-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O4 |
| Molecular Weight | 334.40 g/mol |
| Exact Mass | 334.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.15 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9947 | 99.47% |
| Caco-2 | + | 0.5179 | 51.79% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7750 | 77.50% |
| OATP2B1 inhibitior | - | 0.8677 | 86.77% |
| OATP1B1 inhibitior | + | 0.8987 | 89.87% |
| OATP1B3 inhibitior | - | 0.2144 | 21.44% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.5335 | 53.35% |
| P-glycoprotein inhibitior | - | 0.8897 | 88.97% |
| P-glycoprotein substrate | - | 0.7532 | 75.32% |
| CYP3A4 substrate | + | 0.6091 | 60.91% |
| CYP2C9 substrate | - | 0.8404 | 84.04% |
| CYP2D6 substrate | - | 0.8509 | 85.09% |
| CYP3A4 inhibition | - | 0.6953 | 69.53% |
| CYP2C9 inhibition | - | 0.9196 | 91.96% |
| CYP2C19 inhibition | - | 0.9187 | 91.87% |
| CYP2D6 inhibition | - | 0.9511 | 95.11% |
| CYP1A2 inhibition | - | 0.9066 | 90.66% |
| CYP2C8 inhibition | - | 0.7259 | 72.59% |
| CYP inhibitory promiscuity | - | 0.9445 | 94.45% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9313 | 93.13% |
| Carcinogenicity (trinary) | Non-required | 0.6234 | 62.34% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.9524 | 95.24% |
| Skin irritation | + | 0.5983 | 59.83% |
| Skin corrosion | - | 0.9528 | 95.28% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6347 | 63.47% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5074 | 50.74% |
| skin sensitisation | - | 0.5907 | 59.07% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5688 | 56.88% |
| Acute Oral Toxicity (c) | III | 0.7638 | 76.38% |
| Estrogen receptor binding | + | 0.6868 | 68.68% |
| Androgen receptor binding | + | 0.6242 | 62.42% |
| Thyroid receptor binding | + | 0.6470 | 64.70% |
| Glucocorticoid receptor binding | + | 0.8437 | 84.37% |
| Aromatase binding | + | 0.6500 | 65.00% |
| PPAR gamma | - | 0.6292 | 62.92% |
| Honey bee toxicity | - | 0.8324 | 83.24% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.11% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.87% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.59% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.06% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.14% | 91.19% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.56% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.70% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.66% | 97.25% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.21% | 97.21% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.80% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.34% | 94.45% |
| CHEMBL5028 | O14672 | ADAM10 | 81.23% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.20% | 91.07% |
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| PubChem | 163040303 |
| LOTUS | LTS0016919 |
| wikiData | Q104992184 |