1-Isopropyl-5,9,13-trimethyl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-en-12-ol
| Internal ID | ff13ecbc-4f5f-4ac6-8f10-0432ffecf33a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (8Z)-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-en-12-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H34O3/c1-14(2)20-12-11-18(4,23-20)16(21)9-8-15(3)7-6-10-19(5)17(13-20)22-19/h7,14,16-17,21H,6,8-13H2,1-5H3/b15-7- |
| InChI Key | ARTVDMKLQDTMGX-CHHVJCJISA-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) | 42.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 4.38 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| Incensol oxide |
| SCHEMBL29516872 |
| ARTVDMKLQDTMGX-CHHVJCJISA-N |
| 1-Isopropyl-5,9,13-trimethyl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-en-12-ol |
| 4,16-Dioxatricyclo[11.2.1.03,5]hexadec-8-en-12-ol, 1-isopropyl-5,9,13-trimethyl-, (-)- |
| 4,16-Dioxatricyclo[11.2.1.03,5]hexadec-8-en-12-ol, 5,9,13-trimethyl-1-(1-methylethyl)- |
![2D Structure of 1-Isopropyl-5,9,13-trimethyl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-en-12-ol](https://plantaedb.com/storage/docs/compounds/2023/07/incensole-oxide.jpg "2D Structure of 1-Isopropyl-5,9,13-trimethyl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-en-12-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9920 | 99.20% |
| Caco-2 | + | 0.8172 | 81.72% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5364 | 53.64% |
| OATP2B1 inhibitior | - | 0.8594 | 85.94% |
| OATP1B1 inhibitior | + | 0.9485 | 94.85% |
| OATP1B3 inhibitior | + | 0.9469 | 94.69% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.7308 | 73.08% |
| P-glycoprotein inhibitior | - | 0.8414 | 84.14% |
| P-glycoprotein substrate | - | 0.7714 | 77.14% |
| CYP3A4 substrate | + | 0.5860 | 58.60% |
| CYP2C9 substrate | - | 0.6189 | 61.89% |
| CYP2D6 substrate | - | 0.7178 | 71.78% |
| CYP3A4 inhibition | - | 0.7944 | 79.44% |
| CYP2C9 inhibition | - | 0.7009 | 70.09% |
| CYP2C19 inhibition | - | 0.6973 | 69.73% |
| CYP2D6 inhibition | - | 0.9359 | 93.59% |
| CYP1A2 inhibition | + | 0.5188 | 51.88% |
| CYP2C8 inhibition | - | 0.6489 | 64.89% |
| CYP inhibitory promiscuity | - | 0.8846 | 88.46% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.4816 | 48.16% |
| Eye corrosion | - | 0.9832 | 98.32% |
| Eye irritation | - | 0.7716 | 77.16% |
| Skin irritation | - | 0.5295 | 52.95% |
| Skin corrosion | - | 0.9171 | 91.71% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7837 | 78.37% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.6820 | 68.20% |
| skin sensitisation | - | 0.6970 | 69.70% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5673 | 56.73% |
| Acute Oral Toxicity (c) | III | 0.4885 | 48.85% |
| Estrogen receptor binding | + | 0.6441 | 64.41% |
| Androgen receptor binding | - | 0.5067 | 50.67% |
| Thyroid receptor binding | + | 0.8035 | 80.35% |
| Glucocorticoid receptor binding | + | 0.7230 | 72.30% |
| Aromatase binding | + | 0.5320 | 53.20% |
| PPAR gamma | - | 0.5471 | 54.71% |
| Honey bee toxicity | - | 0.8998 | 89.98% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8913 | 89.13% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.11% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.39% | 96.61% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.25% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.04% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.30% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.44% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.77% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.95% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.78% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.82% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.87% | 89.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.70% | 96.21% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.67% | 93.56% |
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