14-Hydroxy-3,7,7,13-tetramethyl-20-methylidene-17-oxahexacyclo[11.7.1.02,11.03,8.011,19.015,19]henicos-4-ene-6,16,21-trione
| Internal ID | c94925ac-0ff6-445b-98b0-5990e99b40d7 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | 14-hydroxy-3,7,7,13-tetramethyl-20-methylidene-17-oxahexacyclo[11.7.1.02,11.03,8.011,19.015,19]henicos-4-ene-6,16,21-trione |
| SMILES (Canonical) | CC1(C2CCC34CC5(C(C6C3(COC6=O)C(=C)C(C4C2(C=CC1=O)C)C5=O)O)C)C |
| SMILES (Isomeric) | CC1(C2CCC34CC5(C(C6C3(COC6=O)C(=C)C(C4C2(C=CC1=O)C)C5=O)O)C)C |
| InChI | InChI=1S/C25H30O5/c1-12-15-17-22(4)8-7-14(26)21(2,3)13(22)6-9-24(17)10-23(5,18(15)27)19(28)16-20(29)30-11-25(12,16)24/h7-8,13,15-17,19,28H,1,6,9-11H2,2-5H3 |
| InChI Key | IWGWFWNCLYTAHJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H30O5 |
| Molecular Weight | 410.50 g/mol |
| Exact Mass | 410.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.87 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 14-Hydroxy-3,7,7,13-tetramethyl-20-methylidene-17-oxahexacyclo[11.7.1.02,11.03,8.011,19.015,19]henicos-4-ene-6,16,21-trione](https://plantaedb.com/storage/docs/compounds/2023/11/61426700-8402-11ee-ae22-9968024e9779.jpg "2D Structure of 14-Hydroxy-3,7,7,13-tetramethyl-20-methylidene-17-oxahexacyclo[11.7.1.02,11.03,8.011,19.015,19]henicos-4-ene-6,16,21-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9871 | 98.71% |
| Caco-2 | - | 0.6098 | 60.98% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8021 | 80.21% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8442 | 84.42% |
| OATP1B3 inhibitior | + | 0.8394 | 83.94% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.6104 | 61.04% |
| BSEP inhibitior | - | 0.7676 | 76.76% |
| P-glycoprotein inhibitior | - | 0.5931 | 59.31% |
| P-glycoprotein substrate | - | 0.6448 | 64.48% |
| CYP3A4 substrate | + | 0.6682 | 66.82% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8836 | 88.36% |
| CYP3A4 inhibition | - | 0.7524 | 75.24% |
| CYP2C9 inhibition | - | 0.5468 | 54.68% |
| CYP2C19 inhibition | - | 0.7550 | 75.50% |
| CYP2D6 inhibition | - | 0.9324 | 93.24% |
| CYP1A2 inhibition | - | 0.5745 | 57.45% |
| CYP2C8 inhibition | - | 0.5999 | 59.99% |
| CYP inhibitory promiscuity | - | 0.8889 | 88.89% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6074 | 60.74% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.9413 | 94.13% |
| Skin irritation | - | 0.5236 | 52.36% |
| Skin corrosion | - | 0.9258 | 92.58% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5611 | 56.11% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5358 | 53.58% |
| skin sensitisation | - | 0.7563 | 75.63% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.5923 | 59.23% |
| Acute Oral Toxicity (c) | III | 0.4860 | 48.60% |
| Estrogen receptor binding | + | 0.7931 | 79.31% |
| Androgen receptor binding | + | 0.7504 | 75.04% |
| Thyroid receptor binding | + | 0.7055 | 70.55% |
| Glucocorticoid receptor binding | + | 0.7640 | 76.40% |
| Aromatase binding | + | 0.7085 | 70.85% |
| PPAR gamma | + | 0.6500 | 65.00% |
| Honey bee toxicity | - | 0.8435 | 84.35% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| 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 | 96.06% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.83% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.92% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.57% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.33% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.80% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.12% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.03% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.80% | 99.23% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.27% | 96.43% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.99% | 86.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.49% | 94.80% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.18% | 97.28% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.01% | 97.25% |
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 | 163029842 |
| LOTUS | LTS0154390 |
| wikiData | Q104169197 |