(1S,2S,5S,7S,10S,11S)-10-[(3R)-3-hydroxy-4-methylpent-4-enyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol
| Internal ID | 3b208fe7-8e4d-4ce6-b94c-d659aba9004f |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | (1S,2S,5S,7S,10S,11S)-10-[(3R)-3-hydroxy-4-methylpent-4-enyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol |
| SMILES (Canonical) | CC(=C)C(CCC1(CCC2(C(O2)CCC(C3C1C3)(C)O)C)C)O |
| SMILES (Isomeric) | CC(=C)[C@@H](CC[C@]1(CC[C@]2([C@@H](O2)CC[C@]([C@@H]3[C@@H]1C3)(C)O)C)C)O |
| InChI | InChI=1S/C20H34O3/c1-13(2)16(21)6-8-18(3)10-11-20(5)17(23-20)7-9-19(4,22)15-12-14(15)18/h14-17,21-22H,1,6-12H2,2-5H3/t14-,15-,16+,17-,18-,19-,20-/m0/s1 |
| InChI Key | DTEVOGHFLLMVSL-DSWGTCOTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H34O3 |
| Molecular Weight | 322.50 g/mol |
| Exact Mass | 322.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 53.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.83 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (1S,2S,5S,7S,10S,11S)-10-[(3R)-3-hydroxy-4-methylpent-4-enyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol](https://plantaedb.com/storage/docs/compounds/2023/11/64944160-8568-11ee-b5a9-89342acd09bd.jpg "2D Structure of (1S,2S,5S,7S,10S,11S)-10-[(3R)-3-hydroxy-4-methylpent-4-enyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9873 | 98.73% |
| Caco-2 | + | 0.6080 | 60.80% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.4431 | 44.31% |
| OATP2B1 inhibitior | - | 0.8550 | 85.50% |
| OATP1B1 inhibitior | + | 0.9302 | 93.02% |
| OATP1B3 inhibitior | + | 0.9698 | 96.98% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.8753 | 87.53% |
| P-glycoprotein inhibitior | - | 0.8146 | 81.46% |
| P-glycoprotein substrate | - | 0.5846 | 58.46% |
| CYP3A4 substrate | + | 0.6576 | 65.76% |
| CYP2C9 substrate | - | 0.7768 | 77.68% |
| CYP2D6 substrate | - | 0.7526 | 75.26% |
| CYP3A4 inhibition | + | 0.5352 | 53.52% |
| CYP2C9 inhibition | - | 0.6767 | 67.67% |
| CYP2C19 inhibition | - | 0.5879 | 58.79% |
| CYP2D6 inhibition | - | 0.9259 | 92.59% |
| CYP1A2 inhibition | - | 0.5137 | 51.37% |
| CYP2C8 inhibition | - | 0.8146 | 81.46% |
| CYP inhibitory promiscuity | - | 0.8551 | 85.51% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6275 | 62.75% |
| Eye corrosion | - | 0.9742 | 97.42% |
| Eye irritation | - | 0.9203 | 92.03% |
| Skin irritation | - | 0.5875 | 58.75% |
| Skin corrosion | - | 0.9367 | 93.67% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3831 | 38.31% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5639 | 56.39% |
| skin sensitisation | - | 0.5303 | 53.03% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5323 | 53.23% |
| Acute Oral Toxicity (c) | III | 0.6895 | 68.95% |
| Estrogen receptor binding | + | 0.7548 | 75.48% |
| Androgen receptor binding | - | 0.5941 | 59.41% |
| Thyroid receptor binding | + | 0.7156 | 71.56% |
| Glucocorticoid receptor binding | + | 0.7779 | 77.79% |
| Aromatase binding | + | 0.7134 | 71.34% |
| PPAR gamma | - | 0.5298 | 52.98% |
| Honey bee toxicity | - | 0.7361 | 73.61% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9166 | 91.66% |
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 | 98.49% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.16% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.30% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.19% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.66% | 96.61% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.59% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.09% | 97.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 87.98% | 97.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.46% | 94.45% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 86.34% | 98.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.10% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.87% | 97.14% |
| CHEMBL238 | Q01959 | Dopamine transporter | 83.04% | 95.88% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.74% | 98.95% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.00% | 89.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.89% | 95.89% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.28% | 98.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.24% | 100.00% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 80.82% | 95.36% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.15% | 92.86% |
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 | 163049528 |
| LOTUS | LTS0048629 |
| wikiData | Q104988243 |