6,12,16-Trimethyl-2-methylidenetricyclo[7.5.2.012,15]hexadec-9(16)-en-3-ol
| Internal ID | 7bd305d6-f6bd-4a60-b3ba-b10831c79f55 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 6,12,16-trimethyl-2-methylidenetricyclo[7.5.2.012,15]hexadec-9(16)-en-3-ol |
| SMILES (Canonical) | CC1CCC(C(=C)C2CCC3(C2C(=C(CC1)CC3)C)C)O |
| SMILES (Isomeric) | CC1CCC(C(=C)C2CCC3(C2C(=C(CC1)CC3)C)C)O |
| InChI | InChI=1S/C20H32O/c1-13-5-7-16-9-11-20(4)12-10-17(19(20)14(16)2)15(3)18(21)8-6-13/h13,17-19,21H,3,5-12H2,1-2,4H3 |
| InChI Key | IJNHRMZXLSMPNK-UHFFFAOYSA-N |
| Popularity | 0 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 | 4.40 |
| Atomic LogP (AlogP) | 5.26 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 6,12,16-Trimethyl-2-methylidenetricyclo[7.5.2.012,15]hexadec-9(16)-en-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/61216-trimethyl-2-methylidenetricyclo75201215hexadec-916-en-3-ol.jpg "2D Structure of 6,12,16-Trimethyl-2-methylidenetricyclo[7.5.2.012,15]hexadec-9(16)-en-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9966 | 99.66% |
| Caco-2 | + | 0.8256 | 82.56% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.6198 | 61.98% |
| OATP2B1 inhibitior | - | 0.8552 | 85.52% |
| OATP1B1 inhibitior | + | 0.8765 | 87.65% |
| OATP1B3 inhibitior | + | 0.8853 | 88.53% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.8620 | 86.20% |
| P-glycoprotein inhibitior | - | 0.7702 | 77.02% |
| P-glycoprotein substrate | - | 0.8052 | 80.52% |
| CYP3A4 substrate | + | 0.5990 | 59.90% |
| CYP2C9 substrate | - | 0.6107 | 61.07% |
| CYP2D6 substrate | - | 0.7212 | 72.12% |
| CYP3A4 inhibition | - | 0.8810 | 88.10% |
| CYP2C9 inhibition | - | 0.7830 | 78.30% |
| CYP2C19 inhibition | - | 0.7233 | 72.33% |
| CYP2D6 inhibition | - | 0.9443 | 94.43% |
| CYP1A2 inhibition | - | 0.7665 | 76.65% |
| CYP2C8 inhibition | - | 0.6624 | 66.24% |
| CYP inhibitory promiscuity | - | 0.8506 | 85.06% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5241 | 52.41% |
| Eye corrosion | - | 0.9807 | 98.07% |
| Eye irritation | - | 0.5861 | 58.61% |
| Skin irritation | + | 0.7369 | 73.69% |
| Skin corrosion | - | 0.9393 | 93.93% |
| Ames mutagenesis | - | 0.8123 | 81.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4586 | 45.86% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5041 | 50.41% |
| skin sensitisation | + | 0.5491 | 54.91% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.7712 | 77.12% |
| Acute Oral Toxicity (c) | III | 0.8070 | 80.70% |
| Estrogen receptor binding | + | 0.6194 | 61.94% |
| Androgen receptor binding | + | 0.6233 | 62.33% |
| Thyroid receptor binding | + | 0.6887 | 68.87% |
| Glucocorticoid receptor binding | + | 0.6441 | 64.41% |
| Aromatase binding | - | 0.6352 | 63.52% |
| PPAR gamma | - | 0.7479 | 74.79% |
| Honey bee toxicity | - | 0.8742 | 87.42% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9845 | 98.45% |
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 |
|---|---|---|---|---|
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.56% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.01% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.62% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.78% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.54% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.98% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.81% | 91.11% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.90% | 97.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.60% | 95.89% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.04% | 95.38% |
| CHEMBL1974 | P36888 | Tyrosine-protein kinase receptor FLT3 | 80.98% | 91.83% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163086343 |
| LOTUS | LTS0233401 |
| wikiData | Q105114015 |