(1R,2E,5E,7S,9S,10E,14S)-7,9-dihydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,5,10-trien-4-one
| Internal ID | d347bf51-b273-4bd3-bdac-8a91ba1334ac |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids |
| IUPAC Name | (1R,2E,5E,7S,9S,10E,14S)-7,9-dihydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,5,10-trien-4-one |
| SMILES (Canonical) | CC1=CC(CC(C=CC(=O)C(=CC2C(C2(C)C)CC1)C)(C)O)O |
| SMILES (Isomeric) | C/C/1=C\[C@H](C[C@](/C=C/C(=O)/C(=C/[C@@H]2[C@@H](C2(C)C)CC1)/C)(C)O)O |
| InChI | InChI=1S/C20H30O3/c1-13-6-7-16-17(19(16,3)4)11-14(2)18(22)8-9-20(5,23)12-15(21)10-13/h8-11,15-17,21,23H,6-7,12H2,1-5H3/b9-8+,13-10+,14-11+/t15-,16+,17-,20-/m1/s1 |
| InChI Key | OSOBWQHKYFMXOI-WFPGKWFZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O3 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.57 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,2E,5E,7S,9S,10E,14S)-7,9-dihydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,5,10-trien-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/feedeb60-85fe-11ee-96d5-e16a75cee698.jpg "2D Structure of (1R,2E,5E,7S,9S,10E,14S)-7,9-dihydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,5,10-trien-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9908 | 99.08% |
| Caco-2 | + | 0.8017 | 80.17% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5001 | 50.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9294 | 92.94% |
| OATP1B3 inhibitior | + | 0.9564 | 95.64% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.7065 | 70.65% |
| P-glycoprotein inhibitior | - | 0.8096 | 80.96% |
| P-glycoprotein substrate | - | 0.8185 | 81.85% |
| CYP3A4 substrate | + | 0.6521 | 65.21% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8931 | 89.31% |
| CYP3A4 inhibition | - | 0.6855 | 68.55% |
| CYP2C9 inhibition | - | 0.7165 | 71.65% |
| CYP2C19 inhibition | - | 0.7719 | 77.19% |
| CYP2D6 inhibition | - | 0.9232 | 92.32% |
| CYP1A2 inhibition | - | 0.6331 | 63.31% |
| CYP2C8 inhibition | - | 0.8055 | 80.55% |
| CYP inhibitory promiscuity | - | 0.8414 | 84.14% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5583 | 55.83% |
| Eye corrosion | - | 0.9845 | 98.45% |
| Eye irritation | - | 0.8846 | 88.46% |
| Skin irritation | + | 0.6172 | 61.72% |
| Skin corrosion | - | 0.9138 | 91.38% |
| Ames mutagenesis | - | 0.7670 | 76.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5817 | 58.17% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5357 | 53.57% |
| skin sensitisation | + | 0.5196 | 51.96% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.4925 | 49.25% |
| Acute Oral Toxicity (c) | III | 0.3840 | 38.40% |
| Estrogen receptor binding | + | 0.5893 | 58.93% |
| Androgen receptor binding | - | 0.5172 | 51.72% |
| Thyroid receptor binding | + | 0.7149 | 71.49% |
| Glucocorticoid receptor binding | + | 0.7108 | 71.08% |
| Aromatase binding | + | 0.5860 | 58.60% |
| PPAR gamma | + | 0.6266 | 62.66% |
| Honey bee toxicity | - | 0.8887 | 88.87% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8873 | 88.73% |
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 |
|---|---|---|---|---|
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.84% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.60% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.57% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.34% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.24% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.04% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.14% | 96.77% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.01% | 96.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.15% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.89% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.71% | 90.17% |
| CHEMBL2034 | P04150 | Glucocorticoid receptor | 83.34% | 94.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.13% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.03% | 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 | 163094977 |
| LOTUS | LTS0243562 |
| wikiData | Q105199133 |