(1R,4Z,8S,9S,10S,11R,14S)-8-hydroxy-4,8,14-trimethyl-11-propan-2-yltricyclo[7.5.0.010,14]tetradec-4-en-2-one
| Internal ID | eebcf9d1-cd15-4482-9ae0-f8e3c4bec069 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1R,4Z,8S,9S,10S,11R,14S)-8-hydroxy-4,8,14-trimethyl-11-propan-2-yltricyclo[7.5.0.010,14]tetradec-4-en-2-one |
| SMILES (Canonical) | CC1=CCCC(C2C3C(CCC3(C2C(=O)C1)C)C(C)C)(C)O |
| SMILES (Isomeric) | C/C/1=C/CC[C@]([C@H]2[C@@H]3[C@H](CC[C@@]3([C@@H]2C(=O)C1)C)C(C)C)(C)O |
| InChI | InChI=1S/C20H32O2/c1-12(2)14-8-10-19(4)16(14)18-17(19)15(21)11-13(3)7-6-9-20(18,5)22/h7,12,14,16-18,22H,6,8-11H2,1-5H3/b13-7-/t14-,16+,17-,18+,19+,20+/m1/s1 |
| InChI Key | GDSHUCXXDXYKPM-LOVXWMIYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O2 |
| Molecular Weight | 304.50 g/mol |
| Exact Mass | 304.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.37 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1R,4Z,8S,9S,10S,11R,14S)-8-hydroxy-4,8,14-trimethyl-11-propan-2-yltricyclo[7.5.0.010,14]tetradec-4-en-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/cf42ab80-853c-11ee-b755-2b42acfeebcf.jpg "2D Structure of (1R,4Z,8S,9S,10S,11R,14S)-8-hydroxy-4,8,14-trimethyl-11-propan-2-yltricyclo[7.5.0.010,14]tetradec-4-en-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7829 | 78.29% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5500 | 55.00% |
| OATP2B1 inhibitior | - | 0.8634 | 86.34% |
| OATP1B1 inhibitior | + | 0.9361 | 93.61% |
| OATP1B3 inhibitior | + | 0.9581 | 95.81% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.6784 | 67.84% |
| P-glycoprotein inhibitior | - | 0.7438 | 74.38% |
| P-glycoprotein substrate | - | 0.8228 | 82.28% |
| CYP3A4 substrate | + | 0.6002 | 60.02% |
| CYP2C9 substrate | - | 0.8375 | 83.75% |
| CYP2D6 substrate | - | 0.8168 | 81.68% |
| CYP3A4 inhibition | - | 0.7949 | 79.49% |
| CYP2C9 inhibition | - | 0.7595 | 75.95% |
| CYP2C19 inhibition | - | 0.8030 | 80.30% |
| CYP2D6 inhibition | - | 0.9383 | 93.83% |
| CYP1A2 inhibition | - | 0.7199 | 71.99% |
| CYP2C8 inhibition | - | 0.8573 | 85.73% |
| CYP inhibitory promiscuity | - | 0.9477 | 94.77% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5223 | 52.23% |
| Eye corrosion | - | 0.9712 | 97.12% |
| Eye irritation | - | 0.8988 | 89.88% |
| Skin irritation | + | 0.6429 | 64.29% |
| Skin corrosion | - | 0.9566 | 95.66% |
| Ames mutagenesis | - | 0.7793 | 77.93% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5675 | 56.75% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.6009 | 60.09% |
| skin sensitisation | + | 0.6034 | 60.34% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.6908 | 69.08% |
| Acute Oral Toxicity (c) | III | 0.6552 | 65.52% |
| Estrogen receptor binding | + | 0.6761 | 67.61% |
| Androgen receptor binding | + | 0.5902 | 59.02% |
| Thyroid receptor binding | + | 0.6440 | 64.40% |
| Glucocorticoid receptor binding | + | 0.6590 | 65.90% |
| Aromatase binding | - | 0.6417 | 64.17% |
| PPAR gamma | - | 0.6609 | 66.09% |
| Honey bee toxicity | - | 0.9041 | 90.41% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9247 | 92.47% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.14% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.59% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.19% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.87% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.65% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.11% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.40% | 91.11% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.06% | 96.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.81% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.83% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.54% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.51% | 93.03% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.76% | 96.47% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.95% | 90.71% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.18% | 96.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.73% | 89.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.86% | 91.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.12% | 97.09% |
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 | 102001043 |
| LOTUS | LTS0179081 |
| wikiData | Q105006918 |