6-Methyl-2-methylidene-9-prop-1-en-2-ylcyclodec-5-en-1-ol
| Internal ID | 1d1b2e2d-eea1-4400-8bf7-6b80c6f9e223 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids |
| IUPAC Name | 6-methyl-2-methylidene-9-prop-1-en-2-ylcyclodec-5-en-1-ol |
| SMILES (Canonical) | CC1=CCCC(=C)C(CC(CC1)C(=C)C)O |
| SMILES (Isomeric) | CC1=CCCC(=C)C(CC(CC1)C(=C)C)O |
| InChI | InChI=1S/C15H24O/c1-11(2)14-9-8-12(3)6-5-7-13(4)15(16)10-14/h6,14-16H,1,4-5,7-10H2,2-3H3 |
| InChI Key | FCDRTOJMUHXAJJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O |
| Molecular Weight | 220.35 g/mol |
| Exact Mass | 220.182715385 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 4.01 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9948 | 99.48% |
| Caco-2 | + | 0.8041 | 80.41% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.4535 | 45.35% |
| OATP2B1 inhibitior | - | 0.8499 | 84.99% |
| OATP1B1 inhibitior | + | 0.9696 | 96.96% |
| OATP1B3 inhibitior | + | 0.9332 | 93.32% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.7730 | 77.30% |
| P-glycoprotein inhibitior | - | 0.9362 | 93.62% |
| P-glycoprotein substrate | - | 0.8553 | 85.53% |
| CYP3A4 substrate | - | 0.5416 | 54.16% |
| CYP2C9 substrate | - | 0.8090 | 80.90% |
| CYP2D6 substrate | - | 0.7021 | 70.21% |
| CYP3A4 inhibition | - | 0.8271 | 82.71% |
| CYP2C9 inhibition | - | 0.8891 | 88.91% |
| CYP2C19 inhibition | - | 0.8193 | 81.93% |
| CYP2D6 inhibition | - | 0.9277 | 92.77% |
| CYP1A2 inhibition | - | 0.6781 | 67.81% |
| CYP2C8 inhibition | - | 0.7652 | 76.52% |
| CYP inhibitory promiscuity | - | 0.8787 | 87.87% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8228 | 82.28% |
| Carcinogenicity (trinary) | Non-required | 0.6154 | 61.54% |
| Eye corrosion | - | 0.8663 | 86.63% |
| Eye irritation | + | 0.6204 | 62.04% |
| Skin irritation | + | 0.6443 | 64.43% |
| Skin corrosion | - | 0.8981 | 89.81% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4621 | 46.21% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | + | 0.7994 | 79.94% |
| Respiratory toxicity | - | 0.8333 | 83.33% |
| Reproductive toxicity | - | 0.5023 | 50.23% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.5387 | 53.87% |
| Acute Oral Toxicity (c) | III | 0.7181 | 71.81% |
| Estrogen receptor binding | - | 0.8212 | 82.12% |
| Androgen receptor binding | - | 0.7234 | 72.34% |
| Thyroid receptor binding | - | 0.7463 | 74.63% |
| Glucocorticoid receptor binding | - | 0.5389 | 53.89% |
| Aromatase binding | - | 0.8018 | 80.18% |
| PPAR gamma | - | 0.7008 | 70.08% |
| Honey bee toxicity | - | 0.9214 | 92.14% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9718 | 97.18% |
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 | 92.47% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.61% | 97.25% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.03% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.46% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.52% | 83.82% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.48% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.03% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.62% | 97.21% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.53% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.72% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74052024 |
| LOTUS | LTS0038716 |
| wikiData | Q104993087 |