8-Ethenyl-2,10a-dihydroxy-1,4a-dimethyl-7-methylidene-2,3,4,4b,5,6,8,8a,9,10-decahydrophenanthrene-1-carboxylic acid
| Internal ID | 0bd4d6e6-41f0-42ff-821b-cd486182338d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid acids > 4-carboxy steroids |
| IUPAC Name | 8-ethenyl-2,10a-dihydroxy-1,4a-dimethyl-7-methylidene-2,3,4,4b,5,6,8,8a,9,10-decahydrophenanthrene-1-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O4/c1-5-13-12(2)6-7-15-14(13)8-11-20(24)18(15,3)10-9-16(21)19(20,4)17(22)23/h5,13-16,21,24H,1-2,6-11H2,3-4H3,(H,22,23) |
| InChI Key | GZPZXZUSDUMPJQ-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 | 3.90 |
| 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 | + | 0.9816 | 98.16% |
| Caco-2 | + | 0.5432 | 54.32% |
| Blood Brain Barrier | - | 0.5723 | 57.23% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7161 | 71.61% |
| OATP2B1 inhibitior | - | 0.8646 | 86.46% |
| OATP1B1 inhibitior | + | 0.9036 | 90.36% |
| OATP1B3 inhibitior | - | 0.3142 | 31.42% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6827 | 68.27% |
| BSEP inhibitior | - | 0.7240 | 72.40% |
| P-glycoprotein inhibitior | - | 0.8155 | 81.55% |
| P-glycoprotein substrate | - | 0.8188 | 81.88% |
| CYP3A4 substrate | + | 0.6653 | 66.53% |
| CYP2C9 substrate | - | 0.8151 | 81.51% |
| CYP2D6 substrate | - | 0.8662 | 86.62% |
| CYP3A4 inhibition | - | 0.7476 | 74.76% |
| CYP2C9 inhibition | - | 0.8825 | 88.25% |
| CYP2C19 inhibition | - | 0.9094 | 90.94% |
| CYP2D6 inhibition | - | 0.9455 | 94.55% |
| CYP1A2 inhibition | - | 0.8527 | 85.27% |
| CYP2C8 inhibition | + | 0.4690 | 46.90% |
| CYP inhibitory promiscuity | - | 0.9452 | 94.52% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6125 | 61.25% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.9294 | 92.94% |
| Skin irritation | + | 0.5977 | 59.77% |
| Skin corrosion | - | 0.9329 | 93.29% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5069 | 50.69% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5661 | 56.61% |
| skin sensitisation | - | 0.6401 | 64.01% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6772 | 67.72% |
| Acute Oral Toxicity (c) | I | 0.6137 | 61.37% |
| Estrogen receptor binding | + | 0.8002 | 80.02% |
| Androgen receptor binding | + | 0.7322 | 73.22% |
| Thyroid receptor binding | + | 0.6947 | 69.47% |
| Glucocorticoid receptor binding | + | 0.8102 | 81.02% |
| Aromatase binding | + | 0.6726 | 67.26% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8316 | 83.16% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9961 | 99.61% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.79% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.13% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.90% | 91.49% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.62% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.89% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.28% | 91.11% |
| CHEMBL5028 | O14672 | ADAM10 | 84.40% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.71% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.27% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.38% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.36% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74203442 |
| LOTUS | LTS0132474 |
| wikiData | Q104167633 |