7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic Acid
| Internal ID | ebf659e2-bc85-45ed-b904-a0c98487a3fd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid |
| SMILES (Canonical) | CC12CCCC(C1CCC3=C2C=CC(=C3)C(C)(C)O)(C)C(=O)O |
| SMILES (Isomeric) | CC12CCCC(C1CCC3=C2C=CC(=C3)C(C)(C)O)(C)C(=O)O |
| InChI | InChI=1S/C20H28O3/c1-18(2,23)14-7-8-15-13(12-14)6-9-16-19(15,3)10-5-11-20(16,4)17(21)22/h7-8,12,16,23H,5-6,9-11H2,1-4H3,(H,21,22) |
| InChI Key | ILQLITDRYFHAGM-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C20H28O3 |
| Molecular Weight | 316.40 g/mol |
| Exact Mass | 316.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.01 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| MEGxp0_000962 |
| CHEMBL1348397 |
| ACon1_002276 |
| HMS2271I11 |
| NCGC00169996-01 |
| 7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic Acid |
| SMR000440670 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9953 | 99.53% |
| Caco-2 | + | 0.8022 | 80.22% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8051 | 80.51% |
| OATP2B1 inhibitior | - | 0.8605 | 86.05% |
| OATP1B1 inhibitior | + | 0.8689 | 86.89% |
| OATP1B3 inhibitior | + | 0.9216 | 92.16% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.7345 | 73.45% |
| P-glycoprotein inhibitior | - | 0.8811 | 88.11% |
| P-glycoprotein substrate | - | 0.7546 | 75.46% |
| CYP3A4 substrate | + | 0.6120 | 61.20% |
| CYP2C9 substrate | - | 0.6084 | 60.84% |
| CYP2D6 substrate | - | 0.8493 | 84.93% |
| CYP3A4 inhibition | - | 0.8865 | 88.65% |
| CYP2C9 inhibition | - | 0.7534 | 75.34% |
| CYP2C19 inhibition | - | 0.7898 | 78.98% |
| CYP2D6 inhibition | - | 0.9205 | 92.05% |
| CYP1A2 inhibition | - | 0.6785 | 67.85% |
| CYP2C8 inhibition | + | 0.5988 | 59.88% |
| CYP inhibitory promiscuity | - | 0.8736 | 87.36% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7611 | 76.11% |
| Carcinogenicity (trinary) | Non-required | 0.6501 | 65.01% |
| Eye corrosion | - | 0.9844 | 98.44% |
| Eye irritation | - | 0.7721 | 77.21% |
| Skin irritation | - | 0.7308 | 73.08% |
| Skin corrosion | - | 0.9812 | 98.12% |
| Ames mutagenesis | - | 0.8244 | 82.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5904 | 59.04% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.7182 | 71.82% |
| skin sensitisation | - | 0.6560 | 65.60% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.7934 | 79.34% |
| Acute Oral Toxicity (c) | III | 0.7805 | 78.05% |
| Estrogen receptor binding | - | 0.5074 | 50.74% |
| Androgen receptor binding | + | 0.5648 | 56.48% |
| Thyroid receptor binding | + | 0.6978 | 69.78% |
| Glucocorticoid receptor binding | + | 0.5861 | 58.61% |
| Aromatase binding | + | 0.6845 | 68.45% |
| PPAR gamma | + | 0.7787 | 77.87% |
| Honey bee toxicity | - | 0.9497 | 94.97% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL5575 | Q15046 | Lysyl-tRNA synthetase |
49.1 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.60% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.32% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.12% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.00% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.98% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.18% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.70% | 94.45% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.07% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.58% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.30% | 83.82% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.93% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.38% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.22% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| PubChem | 9944781 |
| LOTUS | LTS0054271 |
| wikiData | Q105115382 |