1-Methyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1,4a-dicarboxylic acid
| Internal ID | 16ec8116-aab7-4ab3-93f1-a152e86ba8cc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 1-methyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1,4a-dicarboxylic acid |
| SMILES (Canonical) | CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)C(=O)O)C(=O)O |
| SMILES (Isomeric) | CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)C(=O)O)C(=O)O |
| InChI | InChI=1S/C20H26O4/c1-12(2)13-5-7-15-14(11-13)6-8-16-19(3,17(21)22)9-4-10-20(15,16)18(23)24/h5,7,11-12,16H,4,6,8-10H2,1-3H3,(H,21,22)(H,23,24) |
| InChI Key | PNWSAUSJYHVEQY-UHFFFAOYSA-N |
| Popularity | 0 references 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 | 4.10 |
| Atomic LogP (AlogP) | 3.97 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9837 | 98.37% |
| Caco-2 | + | 0.6109 | 61.09% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8371 | 83.71% |
| OATP2B1 inhibitior | - | 0.8609 | 86.09% |
| OATP1B1 inhibitior | + | 0.8714 | 87.14% |
| OATP1B3 inhibitior | + | 0.8449 | 84.49% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7821 | 78.21% |
| BSEP inhibitior | + | 0.6892 | 68.92% |
| P-glycoprotein inhibitior | - | 0.8909 | 89.09% |
| P-glycoprotein substrate | - | 0.6594 | 65.94% |
| CYP3A4 substrate | + | 0.5470 | 54.70% |
| CYP2C9 substrate | - | 0.5630 | 56.30% |
| CYP2D6 substrate | - | 0.8425 | 84.25% |
| CYP3A4 inhibition | - | 0.8821 | 88.21% |
| CYP2C9 inhibition | - | 0.8867 | 88.67% |
| CYP2C19 inhibition | - | 0.8777 | 87.77% |
| CYP2D6 inhibition | - | 0.9414 | 94.14% |
| CYP1A2 inhibition | - | 0.7599 | 75.99% |
| CYP2C8 inhibition | - | 0.7362 | 73.62% |
| CYP inhibitory promiscuity | - | 0.9563 | 95.63% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7811 | 78.11% |
| Carcinogenicity (trinary) | Non-required | 0.6882 | 68.82% |
| Eye corrosion | - | 0.9803 | 98.03% |
| Eye irritation | - | 0.8190 | 81.90% |
| Skin irritation | - | 0.7930 | 79.30% |
| Skin corrosion | - | 0.9774 | 97.74% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5699 | 56.99% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6624 | 66.24% |
| skin sensitisation | - | 0.6275 | 62.75% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.8890 | 88.90% |
| Acute Oral Toxicity (c) | III | 0.7283 | 72.83% |
| Estrogen receptor binding | + | 0.7105 | 71.05% |
| Androgen receptor binding | + | 0.5908 | 59.08% |
| Thyroid receptor binding | + | 0.6303 | 63.03% |
| Glucocorticoid receptor binding | + | 0.6554 | 65.54% |
| Aromatase binding | + | 0.6230 | 62.30% |
| PPAR gamma | + | 0.8083 | 80.83% |
| Honey bee toxicity | - | 0.9172 | 91.72% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7052 | 70.52% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.32% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.82% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.47% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.85% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.66% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.00% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.20% | 90.71% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.61% | 93.04% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.23% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.19% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.74% | 93.56% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.70% | 90.24% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.81% | 93.03% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.25% | 98.10% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.83% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14356564 |
| LOTUS | LTS0160712 |
| wikiData | Q105212249 |