6-Acetyloxy-5-hydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid
| Internal ID | f2807d06-4530-4988-952f-f50f3eb08820 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 6-acetyloxy-5-hydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid |
| SMILES (Canonical) | CC(C)C1=C(C(=C2C(=C1)CCC3C2(CCCC3(C)C)C(=O)O)O)OC(=O)C |
| SMILES (Isomeric) | CC(C)C1=C(C(=C2C(=C1)CCC3C2(CCCC3(C)C)C(=O)O)O)OC(=O)C |
| InChI | InChI=1S/C22H30O5/c1-12(2)15-11-14-7-8-16-21(4,5)9-6-10-22(16,20(25)26)17(14)18(24)19(15)27-13(3)23/h11-12,16,24H,6-10H2,1-5H3,(H,25,26) |
| InChI Key | HCYUBEIEJHOEDS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O5 |
| Molecular Weight | 374.50 g/mol |
| Exact Mass | 374.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.54 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9863 | 98.63% |
| Caco-2 | + | 0.5431 | 54.31% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.9085 | 90.85% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8715 | 87.15% |
| OATP1B3 inhibitior | - | 0.2366 | 23.66% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7821 | 78.21% |
| BSEP inhibitior | - | 0.4825 | 48.25% |
| P-glycoprotein inhibitior | - | 0.7515 | 75.15% |
| P-glycoprotein substrate | - | 0.6966 | 69.66% |
| CYP3A4 substrate | + | 0.6396 | 63.96% |
| CYP2C9 substrate | - | 0.5779 | 57.79% |
| CYP2D6 substrate | - | 0.8376 | 83.76% |
| CYP3A4 inhibition | - | 0.7468 | 74.68% |
| CYP2C9 inhibition | - | 0.7416 | 74.16% |
| CYP2C19 inhibition | - | 0.8277 | 82.77% |
| CYP2D6 inhibition | - | 0.9491 | 94.91% |
| CYP1A2 inhibition | + | 0.7382 | 73.82% |
| CYP2C8 inhibition | + | 0.6128 | 61.28% |
| CYP inhibitory promiscuity | - | 0.9237 | 92.37% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6381 | 63.81% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.7521 | 75.21% |
| Skin irritation | - | 0.6335 | 63.35% |
| Skin corrosion | - | 0.9543 | 95.43% |
| Ames mutagenesis | - | 0.6570 | 65.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6479 | 64.79% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5051 | 50.51% |
| skin sensitisation | - | 0.8512 | 85.12% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.8029 | 80.29% |
| Acute Oral Toxicity (c) | III | 0.7347 | 73.47% |
| Estrogen receptor binding | + | 0.7672 | 76.72% |
| Androgen receptor binding | - | 0.4815 | 48.15% |
| Thyroid receptor binding | + | 0.6193 | 61.93% |
| Glucocorticoid receptor binding | + | 0.8090 | 80.90% |
| Aromatase binding | + | 0.5798 | 57.98% |
| PPAR gamma | + | 0.7912 | 79.12% |
| Honey bee toxicity | - | 0.7746 | 77.46% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6655 | 66.55% |
| 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 | 98.99% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.81% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.48% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.26% | 98.95% |
| CHEMBL233 | P35372 | Mu opioid receptor | 91.46% | 97.93% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.46% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.14% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.93% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.90% | 99.15% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.56% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.26% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.94% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.14% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.88% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.97% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.65% | 91.07% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.05% | 93.04% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.60% | 93.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.30% | 100.00% |
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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| There are no matching plants. |
| PubChem | 162957592 |
| LOTUS | LTS0179013 |
| wikiData | Q105026205 |