(1R,2Z,6S,11S,12S,15S)-2,6,12,16-tetramethyltricyclo[7.5.2.012,15]hexadeca-2,9(16)-dien-11-ol
| Internal ID | 592263c0-5e97-460c-bacf-009fbe6be3b7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1R,2Z,6S,11S,12S,15S)-2,6,12,16-tetramethyltricyclo[7.5.2.012,15]hexadeca-2,9(16)-dien-11-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O/c1-13-6-5-7-14(2)17-10-11-20(4)18(21)12-16(9-8-13)15(3)19(17)20/h7,13,17-19,21H,5-6,8-12H2,1-4H3/b14-7-/t13-,17-,18-,19+,20+/m0/s1 |
| InChI Key | GVJGJZOHUQUEBW-FTHMWMOISA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C20H32O |
| Molecular Weight | 288.50 g/mol |
| Exact Mass | 288.245315640 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 5.26 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,2Z,6S,11S,12S,15S)-2,6,12,16-tetramethyltricyclo[7.5.2.012,15]hexadeca-2,9(16)-dien-11-ol](https://plantaedb.com/storage/docs/compounds/2023/11/1r2z6s11s12s15s-261216-tetramethyltricyclo75201215hexadeca-2916-dien-11-ol.jpg "2D Structure of (1R,2Z,6S,11S,12S,15S)-2,6,12,16-tetramethyltricyclo[7.5.2.012,15]hexadeca-2,9(16)-dien-11-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9973 | 99.73% |
| Caco-2 | + | 0.8661 | 86.61% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.5695 | 56.95% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.9082 | 90.82% |
| OATP1B3 inhibitior | + | 0.9692 | 96.92% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.8992 | 89.92% |
| P-glycoprotein inhibitior | - | 0.8222 | 82.22% |
| P-glycoprotein substrate | - | 0.7437 | 74.37% |
| CYP3A4 substrate | + | 0.6218 | 62.18% |
| CYP2C9 substrate | - | 0.6107 | 61.07% |
| CYP2D6 substrate | - | 0.7212 | 72.12% |
| CYP3A4 inhibition | - | 0.8839 | 88.39% |
| CYP2C9 inhibition | - | 0.7987 | 79.87% |
| CYP2C19 inhibition | - | 0.7465 | 74.65% |
| CYP2D6 inhibition | - | 0.9464 | 94.64% |
| CYP1A2 inhibition | - | 0.7596 | 75.96% |
| CYP2C8 inhibition | - | 0.5878 | 58.78% |
| CYP inhibitory promiscuity | - | 0.8328 | 83.28% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.4942 | 49.42% |
| Eye corrosion | - | 0.9829 | 98.29% |
| Eye irritation | - | 0.8972 | 89.72% |
| Skin irritation | + | 0.7797 | 77.97% |
| Skin corrosion | - | 0.9432 | 94.32% |
| Ames mutagenesis | - | 0.7823 | 78.23% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6560 | 65.60% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5489 | 54.89% |
| skin sensitisation | + | 0.5768 | 57.68% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.8230 | 82.30% |
| Acute Oral Toxicity (c) | III | 0.7572 | 75.72% |
| Estrogen receptor binding | - | 0.4897 | 48.97% |
| Androgen receptor binding | + | 0.6066 | 60.66% |
| Thyroid receptor binding | + | 0.6521 | 65.21% |
| Glucocorticoid receptor binding | - | 0.5057 | 50.57% |
| Aromatase binding | - | 0.7913 | 79.13% |
| PPAR gamma | - | 0.7273 | 72.73% |
| Honey bee toxicity | - | 0.8829 | 88.29% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9674 | 96.74% |
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 | 93.69% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.03% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.78% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.16% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.74% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.62% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.25% | 97.25% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.64% | 93.40% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.40% | 95.89% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 80.63% | 95.92% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.28% | 89.05% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.11% | 92.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163190242 |
| LOTUS | LTS0272767 |
| wikiData | Q105021253 |