(1S,4E,6S,10E,14S)-11-(hydroxymethyl)-1-methyl-7-methylidene-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-6-ol
| Internal ID | 66d2e7ca-7db8-44ed-b626-d18402eca46a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1S,4E,6S,10E,14S)-11-(hydroxymethyl)-1-methyl-7-methylidene-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-6-ol |
| SMILES (Canonical) | CC(C)C1=CC(C(=C)CCC=C(CCC2C(O2)(CC1)C)CO)O |
| SMILES (Isomeric) | CC(C)/C/1=C/[C@@H](C(=C)CC/C=C(\CC[C@H]2[C@@](O2)(CC1)C)/CO)O |
| InChI | InChI=1S/C20H32O3/c1-14(2)17-10-11-20(4)19(23-20)9-8-16(13-21)7-5-6-15(3)18(22)12-17/h7,12,14,18-19,21-22H,3,5-6,8-11,13H2,1-2,4H3/b16-7+,17-12+/t18-,19-,20-/m0/s1 |
| InChI Key | NHMNKDPDCJYGIO-MPYWPFMGSA-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) | 53.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 3.92 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (1S,4E,6S,10E,14S)-11-(hydroxymethyl)-1-methyl-7-methylidene-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-6-ol](https://plantaedb.com/storage/docs/compounds/2023/11/68195720-8614-11ee-9df0-05555c2c03c7.jpg "2D Structure of (1S,4E,6S,10E,14S)-11-(hydroxymethyl)-1-methyl-7-methylidene-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-6-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9810 | 98.10% |
| Caco-2 | + | 0.6197 | 61.97% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5859 | 58.59% |
| OATP2B1 inhibitior | - | 0.8616 | 86.16% |
| OATP1B1 inhibitior | + | 0.9149 | 91.49% |
| OATP1B3 inhibitior | + | 0.9469 | 94.69% |
| MATE1 inhibitior | - | 0.9812 | 98.12% |
| OCT2 inhibitior | - | 0.5791 | 57.91% |
| BSEP inhibitior | + | 0.6635 | 66.35% |
| P-glycoprotein inhibitior | - | 0.7363 | 73.63% |
| P-glycoprotein substrate | - | 0.7258 | 72.58% |
| CYP3A4 substrate | + | 0.6055 | 60.55% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.7277 | 72.77% |
| CYP3A4 inhibition | + | 0.5207 | 52.07% |
| CYP2C9 inhibition | - | 0.6674 | 66.74% |
| CYP2C19 inhibition | - | 0.7028 | 70.28% |
| CYP2D6 inhibition | - | 0.9152 | 91.52% |
| CYP1A2 inhibition | - | 0.6095 | 60.95% |
| CYP2C8 inhibition | - | 0.7143 | 71.43% |
| CYP inhibitory promiscuity | - | 0.8010 | 80.10% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6435 | 64.35% |
| Eye corrosion | - | 0.9762 | 97.62% |
| Eye irritation | - | 0.9412 | 94.12% |
| Skin irritation | - | 0.6852 | 68.52% |
| Skin corrosion | - | 0.9420 | 94.20% |
| Ames mutagenesis | - | 0.6370 | 63.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5878 | 58.78% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.6260 | 62.60% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7149 | 71.49% |
| Acute Oral Toxicity (c) | III | 0.6845 | 68.45% |
| Estrogen receptor binding | - | 0.5234 | 52.34% |
| Androgen receptor binding | - | 0.6107 | 61.07% |
| Thyroid receptor binding | + | 0.7237 | 72.37% |
| Glucocorticoid receptor binding | + | 0.7286 | 72.86% |
| Aromatase binding | - | 0.5866 | 58.66% |
| PPAR gamma | - | 0.6157 | 61.57% |
| Honey bee toxicity | - | 0.8436 | 84.36% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9472 | 94.72% |
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 | 97.47% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.49% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.49% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.39% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.32% | 98.95% |
| CHEMBL4072 | P07858 | Cathepsin B | 88.89% | 93.67% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.58% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.34% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.38% | 90.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.33% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.25% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.23% | 92.62% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 82.22% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.87% | 97.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.56% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.16% | 89.00% |
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 | 53495635 |
| LOTUS | LTS0077476 |
| wikiData | Q105179469 |