2-[(1R,4E,6E,10E,14R)-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-7-yl]propan-2-ol
| Internal ID | 291bd781-f598-41f0-aaeb-d27aa4bae92d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids |
| IUPAC Name | 2-[(1R,4E,6E,10E,14R)-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-7-yl]propan-2-ol |
| SMILES (Canonical) | CC1=CCCC2(C(O2)CCC(=CC=C(CC1)C(C)(C)O)C)C |
| SMILES (Isomeric) | C/C/1=C\CC[C@@]2([C@H](O2)CC/C(=C/C=C(\CC1)/C(C)(C)O)/C)C |
| InChI | InChI=1S/C20H32O2/c1-15-7-6-14-20(5)18(22-20)13-10-16(2)9-12-17(11-8-15)19(3,4)21/h7,9,12,18,21H,6,8,10-11,13-14H2,1-5H3/b15-7+,16-9+,17-12+/t18-,20-/m1/s1 |
| InChI Key | OAWYUCSBLMUTFD-VSGPBSHMSA-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) | 32.80 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 5.09 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 2-[(1R,4E,6E,10E,14R)-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-7-yl]propan-2-ol](https://plantaedb.com/storage/docs/compounds/2023/07/2-1r4e6e10e14r-41014-trimethyl-15-oxabicyclo1210pentadeca-4610-trien-7-ylpropan-2-ol.jpg "2D Structure of 2-[(1R,4E,6E,10E,14R)-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-7-yl]propan-2-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9910 | 99.10% |
| Caco-2 | + | 0.7012 | 70.12% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.3814 | 38.14% |
| OATP2B1 inhibitior | - | 0.8614 | 86.14% |
| OATP1B1 inhibitior | + | 0.9500 | 95.00% |
| OATP1B3 inhibitior | + | 0.9551 | 95.51% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.5959 | 59.59% |
| P-glycoprotein inhibitior | - | 0.7915 | 79.15% |
| P-glycoprotein substrate | - | 0.8022 | 80.22% |
| CYP3A4 substrate | + | 0.5846 | 58.46% |
| CYP2C9 substrate | - | 0.7872 | 78.72% |
| CYP2D6 substrate | - | 0.7659 | 76.59% |
| CYP3A4 inhibition | - | 0.7507 | 75.07% |
| CYP2C9 inhibition | + | 0.6611 | 66.11% |
| CYP2C19 inhibition | + | 0.6905 | 69.05% |
| CYP2D6 inhibition | - | 0.9236 | 92.36% |
| CYP1A2 inhibition | + | 0.6782 | 67.82% |
| CYP2C8 inhibition | + | 0.4785 | 47.85% |
| CYP inhibitory promiscuity | - | 0.8458 | 84.58% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.5924 | 59.24% |
| Eye corrosion | - | 0.9391 | 93.91% |
| Eye irritation | - | 0.7696 | 76.96% |
| Skin irritation | + | 0.5086 | 50.86% |
| Skin corrosion | - | 0.9493 | 94.93% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6620 | 66.20% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5216 | 52.16% |
| skin sensitisation | + | 0.6822 | 68.22% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.5581 | 55.81% |
| Acute Oral Toxicity (c) | III | 0.6878 | 68.78% |
| Estrogen receptor binding | + | 0.5500 | 55.00% |
| Androgen receptor binding | + | 0.5478 | 54.78% |
| Thyroid receptor binding | + | 0.7329 | 73.29% |
| Glucocorticoid receptor binding | + | 0.6036 | 60.36% |
| Aromatase binding | - | 0.5659 | 56.59% |
| PPAR gamma | + | 0.6852 | 68.52% |
| Honey bee toxicity | - | 0.9006 | 90.06% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8688 | 86.88% |
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 | 98.51% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.78% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.68% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.90% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.62% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.38% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.77% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.91% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.53% | 100.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.13% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.66% | 97.14% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.97% | 89.63% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.78% | 90.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.16% | 94.73% |
| CHEMBL5028 | O14672 | ADAM10 | 80.09% | 97.50% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 80.05% | 98.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 23247586 |
| NPASS | NPC186080 |
| LOTUS | LTS0209158 |
| wikiData | Q105188874 |