9-hydroxy-6,6,9-trimethyl-2,4a,5,7,8,9a-hexahydro-1H-benzo[7]annulene-3-carboxylic acid
| Internal ID | 0a85bf61-e7d4-47d3-a82a-f8d2e293fa90 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | 9-hydroxy-6,6,9-trimethyl-2,4a,5,7,8,9a-hexahydro-1H-benzo[7]annulene-3-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O3/c1-14(2)6-7-15(3,18)12-5-4-10(13(16)17)8-11(12)9-14/h8,11-12,18H,4-7,9H2,1-3H3,(H,16,17) |
| InChI Key | FCCZNLPVQDZELH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O3 |
| Molecular Weight | 252.35 g/mol |
| Exact Mass | 252.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.98 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 9-hydroxy-6,6,9-trimethyl-2,4a,5,7,8,9a-hexahydro-1H-benzo[7]annulene-3-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/9-hydroxy-669-trimethyl-24a5789a-hexahydro-1h-benzo7annulene-3-carboxylic-acid.jpg "2D Structure of 9-hydroxy-6,6,9-trimethyl-2,4a,5,7,8,9a-hexahydro-1H-benzo[7]annulene-3-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | + | 0.8403 | 84.03% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7843 | 78.43% |
| OATP2B1 inhibitior | - | 0.8456 | 84.56% |
| OATP1B1 inhibitior | + | 0.9178 | 91.78% |
| OATP1B3 inhibitior | + | 0.9472 | 94.72% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.8901 | 89.01% |
| P-glycoprotein inhibitior | - | 0.9471 | 94.71% |
| P-glycoprotein substrate | - | 0.9321 | 93.21% |
| CYP3A4 substrate | + | 0.5431 | 54.31% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9217 | 92.17% |
| CYP3A4 inhibition | - | 0.8697 | 86.97% |
| CYP2C9 inhibition | - | 0.7222 | 72.22% |
| CYP2C19 inhibition | - | 0.8187 | 81.87% |
| CYP2D6 inhibition | - | 0.9342 | 93.42% |
| CYP1A2 inhibition | - | 0.7900 | 79.00% |
| CYP2C8 inhibition | - | 0.8748 | 87.48% |
| CYP inhibitory promiscuity | - | 0.9458 | 94.58% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6032 | 60.32% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.7069 | 70.69% |
| Skin irritation | + | 0.5892 | 58.92% |
| Skin corrosion | - | 0.9639 | 96.39% |
| Ames mutagenesis | - | 0.7570 | 75.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5996 | 59.96% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5323 | 53.23% |
| skin sensitisation | + | 0.6465 | 64.65% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7521 | 75.21% |
| Acute Oral Toxicity (c) | III | 0.7041 | 70.41% |
| Estrogen receptor binding | - | 0.6290 | 62.90% |
| Androgen receptor binding | - | 0.6082 | 60.82% |
| Thyroid receptor binding | + | 0.6205 | 62.05% |
| Glucocorticoid receptor binding | - | 0.5323 | 53.23% |
| Aromatase binding | - | 0.6607 | 66.07% |
| PPAR gamma | - | 0.6350 | 63.50% |
| Honey bee toxicity | - | 0.9354 | 93.54% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9847 | 98.47% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.07% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.75% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.46% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.11% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.75% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.20% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.76% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.70% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74830706 |
| LOTUS | LTS0128765 |
| wikiData | Q103818873 |