3-Hydroxy-4,11b-dimethyl-10-methylidene-9-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,4a,5,6,6b,7,8,9,10a,11-dodecahydrobenzo[a]fluorene-4-carboxylic acid
| Internal ID | d4d79034-da7b-4f73-b97d-7fcc131fd131 |
| Taxonomy | Organic acids and derivatives > Hydroxy acids and derivatives > Beta hydroxy acids and derivatives |
| IUPAC Name | 3-hydroxy-4,11b-dimethyl-10-methylidene-9-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,4a,5,6,6b,7,8,9,10a,11-dodecahydrobenzo[a]fluorene-4-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H46O3/c1-17(2)18(3)8-9-19(4)21-10-11-22-23-12-13-26-29(6,25(23)16-24(22)20(21)5)15-14-27(31)30(26,7)28(32)33/h17,19,21-22,24,26-27,31H,3,5,8-16H2,1-2,4,6-7H3,(H,32,33) |
| InChI Key | NKDDWRFPMADJKX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O3 |
| Molecular Weight | 454.70 g/mol |
| Exact Mass | 454.34469533 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 7.30 |
| Atomic LogP (AlogP) | 7.18 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 3-Hydroxy-4,11b-dimethyl-10-methylidene-9-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,4a,5,6,6b,7,8,9,10a,11-dodecahydrobenzo[a]fluorene-4-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/c8ab0710-858f-11ee-9951-edf16b69e93d.jpg "2D Structure of 3-Hydroxy-4,11b-dimethyl-10-methylidene-9-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,4a,5,6,6b,7,8,9,10a,11-dodecahydrobenzo[a]fluorene-4-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | - | 0.5821 | 58.21% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7176 | 71.76% |
| OATP2B1 inhibitior | - | 0.5735 | 57.35% |
| OATP1B1 inhibitior | + | 0.8485 | 84.85% |
| OATP1B3 inhibitior | - | 0.3477 | 34.77% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.7956 | 79.56% |
| P-glycoprotein inhibitior | + | 0.5770 | 57.70% |
| P-glycoprotein substrate | + | 0.5116 | 51.16% |
| CYP3A4 substrate | + | 0.6620 | 66.20% |
| CYP2C9 substrate | - | 0.8404 | 84.04% |
| CYP2D6 substrate | - | 0.8509 | 85.09% |
| CYP3A4 inhibition | - | 0.8674 | 86.74% |
| CYP2C9 inhibition | - | 0.8375 | 83.75% |
| CYP2C19 inhibition | - | 0.8323 | 83.23% |
| CYP2D6 inhibition | - | 0.9557 | 95.57% |
| CYP1A2 inhibition | - | 0.9183 | 91.83% |
| CYP2C8 inhibition | + | 0.4726 | 47.26% |
| CYP inhibitory promiscuity | - | 0.7972 | 79.72% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6199 | 61.99% |
| Eye corrosion | - | 0.9931 | 99.31% |
| Eye irritation | - | 0.9001 | 90.01% |
| Skin irritation | + | 0.6281 | 62.81% |
| Skin corrosion | - | 0.9384 | 93.84% |
| Ames mutagenesis | - | 0.7037 | 70.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5574 | 55.74% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.6893 | 68.93% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.5962 | 59.62% |
| Acute Oral Toxicity (c) | I | 0.8026 | 80.26% |
| Estrogen receptor binding | + | 0.7397 | 73.97% |
| Androgen receptor binding | + | 0.6874 | 68.74% |
| Thyroid receptor binding | + | 0.6603 | 66.03% |
| Glucocorticoid receptor binding | + | 0.8012 | 80.12% |
| Aromatase binding | + | 0.5853 | 58.53% |
| PPAR gamma | + | 0.5834 | 58.34% |
| Honey bee toxicity | - | 0.8546 | 85.46% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9973 | 99.73% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.05% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.93% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.49% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.22% | 97.25% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 94.10% | 89.05% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.89% | 91.11% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 91.23% | 98.10% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.75% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.49% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.45% | 97.09% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 87.47% | 98.77% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.62% | 91.19% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.39% | 83.82% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.48% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.21% | 95.89% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.54% | 97.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.42% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.88% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.90% | 93.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.88% | 100.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.40% | 98.33% |
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 | 139584992 |
| LOTUS | LTS0044881 |
| wikiData | Q77380154 |