(3R,3aR,4R,9aR)-3,4-dihydroxy-3,6,9,9-tetramethyl-2,3a,4,9a-tetrahydro-1H-cyclopenta[g]naphthalene-5,8-dione
| Internal ID | 65e6be11-4808-4521-9054-c58805b57895 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | (3R,3aR,4R,9aR)-3,4-dihydroxy-3,6,9,9-tetramethyl-2,3a,4,9a-tetrahydro-1H-cyclopenta[g]naphthalene-5,8-dione |
| SMILES (Canonical) | CC1=CC(=O)C2=C(C1=O)C(C3C(C2(C)C)CCC3(C)O)O |
| SMILES (Isomeric) | CC1=CC(=O)C2=C(C1=O)[C@@H]([C@H]3[C@H](C2(C)C)CC[C@@]3(C)O)O |
| InChI | InChI=1S/C17H22O4/c1-8-7-10(18)13-11(14(8)19)15(20)12-9(16(13,2)3)5-6-17(12,4)21/h7,9,12,15,20-21H,5-6H2,1-4H3/t9-,12-,15+,17-/m1/s1 |
| InChI Key | TZRVFRBFVXPYHU-YVZBYOTBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H22O4 |
| Molecular Weight | 290.40 g/mol |
| Exact Mass | 290.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.56 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (3R,3aR,4R,9aR)-3,4-dihydroxy-3,6,9,9-tetramethyl-2,3a,4,9a-tetrahydro-1H-cyclopenta[g]naphthalene-5,8-dione](https://plantaedb.com/storage/docs/compounds/2023/11/84360c60-8607-11ee-923c-47daca141a07.jpg "2D Structure of (3R,3aR,4R,9aR)-3,4-dihydroxy-3,6,9,9-tetramethyl-2,3a,4,9a-tetrahydro-1H-cyclopenta[g]naphthalene-5,8-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9920 | 99.20% |
| Caco-2 | + | 0.6469 | 64.69% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7212 | 72.12% |
| OATP2B1 inhibitior | - | 0.8554 | 85.54% |
| OATP1B1 inhibitior | + | 0.9139 | 91.39% |
| OATP1B3 inhibitior | + | 0.8380 | 83.80% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5853 | 58.53% |
| BSEP inhibitior | - | 0.8723 | 87.23% |
| P-glycoprotein inhibitior | - | 0.9007 | 90.07% |
| P-glycoprotein substrate | - | 0.8444 | 84.44% |
| CYP3A4 substrate | + | 0.6312 | 63.12% |
| CYP2C9 substrate | - | 0.7594 | 75.94% |
| CYP2D6 substrate | - | 0.8839 | 88.39% |
| CYP3A4 inhibition | - | 0.8191 | 81.91% |
| CYP2C9 inhibition | - | 0.7959 | 79.59% |
| CYP2C19 inhibition | - | 0.9015 | 90.15% |
| CYP2D6 inhibition | - | 0.9291 | 92.91% |
| CYP1A2 inhibition | - | 0.8451 | 84.51% |
| CYP2C8 inhibition | - | 0.8848 | 88.48% |
| CYP inhibitory promiscuity | - | 0.7931 | 79.31% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5761 | 57.61% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.8512 | 85.12% |
| Skin irritation | + | 0.5989 | 59.89% |
| Skin corrosion | - | 0.8940 | 89.40% |
| Ames mutagenesis | - | 0.7524 | 75.24% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5693 | 56.93% |
| skin sensitisation | - | 0.6613 | 66.13% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.5506 | 55.06% |
| Acute Oral Toxicity (c) | I | 0.5989 | 59.89% |
| Estrogen receptor binding | + | 0.5803 | 58.03% |
| Androgen receptor binding | + | 0.6119 | 61.19% |
| Thyroid receptor binding | + | 0.6224 | 62.24% |
| Glucocorticoid receptor binding | + | 0.6487 | 64.87% |
| Aromatase binding | - | 0.6622 | 66.22% |
| PPAR gamma | + | 0.6575 | 65.75% |
| Honey bee toxicity | - | 0.8860 | 88.60% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9744 | 97.44% |
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 | 93.28% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.82% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.60% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.91% | 96.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.83% | 93.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.81% | 98.95% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.75% | 96.43% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.56% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.43% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.71% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.98% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.51% | 97.25% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.33% | 93.04% |
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 | 46944635 |
| LOTUS | LTS0107475 |
| wikiData | Q105268356 |