(1S,2S,4E,6S,8S,11E,15S)-1,8,12-trimethyl-4-propan-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-4,11-dien-2-ol
| Internal ID | 6bb004ef-50aa-4d12-a5a4-662f15f9b38a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1S,2S,4E,6S,8S,11E,15S)-1,8,12-trimethyl-4-propan-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-4,11-dien-2-ol |
| SMILES (Canonical) | CC1=CCCC2(C(O2)C=C(CC(C3(C(O3)CC1)C)O)C(C)C)C |
| SMILES (Isomeric) | C/C/1=C\CC[C@]2([C@@H](O2)/C=C(\C[C@@H]([C@]3([C@@H](O3)CC1)C)O)/C(C)C)C |
| InChI | InChI=1S/C20H32O3/c1-13(2)15-11-16(21)20(5)17(23-20)9-8-14(3)7-6-10-19(4)18(12-15)22-19/h7,12-13,16-18,21H,6,8-11H2,1-5H3/b14-7+,15-12+/t16-,17-,18-,19-,20-/m0/s1 |
| InChI Key | AIAZQWPYYSEAAV-KGDCXYFXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O3 |
| Molecular Weight | 320.50 g/mol |
| Exact Mass | 320.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 45.30 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 4.16 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1S,2S,4E,6S,8S,11E,15S)-1,8,12-trimethyl-4-propan-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-4,11-dien-2-ol](https://plantaedb.com/storage/docs/compounds/2023/11/32623360-8560-11ee-b1cd-c351b1189e5a.jpg "2D Structure of (1S,2S,4E,6S,8S,11E,15S)-1,8,12-trimethyl-4-propan-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-4,11-dien-2-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9854 | 98.54% |
| Caco-2 | + | 0.7292 | 72.92% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4677 | 46.77% |
| OATP2B1 inhibitior | - | 0.8605 | 86.05% |
| OATP1B1 inhibitior | + | 0.9226 | 92.26% |
| OATP1B3 inhibitior | + | 0.9709 | 97.09% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.7609 | 76.09% |
| P-glycoprotein substrate | - | 0.6679 | 66.79% |
| CYP3A4 substrate | + | 0.6111 | 61.11% |
| CYP2C9 substrate | - | 0.6219 | 62.19% |
| CYP2D6 substrate | - | 0.6974 | 69.74% |
| CYP3A4 inhibition | - | 0.8277 | 82.77% |
| CYP2C9 inhibition | - | 0.7453 | 74.53% |
| CYP2C19 inhibition | - | 0.7121 | 71.21% |
| CYP2D6 inhibition | - | 0.9369 | 93.69% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.5845 | 58.45% |
| CYP inhibitory promiscuity | - | 0.9396 | 93.96% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5539 | 55.39% |
| Eye corrosion | - | 0.9809 | 98.09% |
| Eye irritation | - | 0.9546 | 95.46% |
| Skin irritation | + | 0.5249 | 52.49% |
| Skin corrosion | - | 0.9274 | 92.74% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3613 | 36.13% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5445 | 54.45% |
| skin sensitisation | - | 0.5936 | 59.36% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.5170 | 51.70% |
| Acute Oral Toxicity (c) | III | 0.6213 | 62.13% |
| Estrogen receptor binding | + | 0.5903 | 59.03% |
| Androgen receptor binding | - | 0.5603 | 56.03% |
| Thyroid receptor binding | + | 0.7191 | 71.91% |
| Glucocorticoid receptor binding | + | 0.6535 | 65.35% |
| Aromatase binding | - | 0.5238 | 52.38% |
| PPAR gamma | + | 0.5600 | 56.00% |
| Honey bee toxicity | - | 0.8827 | 88.27% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8333 | 83.33% |
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 | 95.07% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.99% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.54% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.28% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.00% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.30% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.30% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.79% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.07% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.60% | 95.56% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 82.87% | 86.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.70% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.92% | 96.47% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.25% | 100.00% |
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 | 24801758 |
| LOTUS | LTS0097119 |
| wikiData | Q104912605 |