1,7-dimethyl-4-methylidene-10-prop-1-en-2-yl-5,6,6a,7,8,9,10,10a-octahydro-3aH-benzo[e]azulene
| Internal ID | 6f2879fb-eb72-40a0-835d-cbc8b9c1617f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 1,7-dimethyl-4-methylidene-10-prop-1-en-2-yl-5,6,6a,7,8,9,10,10a-octahydro-3aH-benzo[e]azulene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28/c1-12(2)16-9-6-14(4)18-10-7-13(3)17-11-8-15(5)19(17)20(16)18/h8,11,14,16-18,20H,1,3,6-7,9-10H2,2,4-5H3 |
| InChI Key | IEYBSGDVFXPYDV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28 |
| Molecular Weight | 268.40 g/mol |
| Exact Mass | 268.219100893 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.69 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 1,7-dimethyl-4-methylidene-10-prop-1-en-2-yl-5,6,6a,7,8,9,10,10a-octahydro-3aH-benzo[e]azulene](https://plantaedb.com/storage/docs/compounds/2023/11/17-dimethyl-4-methylidene-10-prop-1-en-2-yl-566a7891010a-octahydro-3ah-benzoeazulene.jpg "2D Structure of 1,7-dimethyl-4-methylidene-10-prop-1-en-2-yl-5,6,6a,7,8,9,10,10a-octahydro-3aH-benzo[e]azulene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9941 | 99.41% |
| Caco-2 | + | 0.8564 | 85.64% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.7435 | 74.35% |
| OATP2B1 inhibitior | - | 0.8561 | 85.61% |
| OATP1B1 inhibitior | + | 0.9189 | 91.89% |
| OATP1B3 inhibitior | + | 0.9468 | 94.68% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.6854 | 68.54% |
| P-glycoprotein inhibitior | - | 0.7318 | 73.18% |
| P-glycoprotein substrate | - | 0.6176 | 61.76% |
| CYP3A4 substrate | + | 0.5444 | 54.44% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7683 | 76.83% |
| CYP3A4 inhibition | - | 0.9188 | 91.88% |
| CYP2C9 inhibition | - | 0.7679 | 76.79% |
| CYP2C19 inhibition | - | 0.7406 | 74.06% |
| CYP2D6 inhibition | - | 0.9142 | 91.42% |
| CYP1A2 inhibition | - | 0.6170 | 61.70% |
| CYP2C8 inhibition | - | 0.7370 | 73.70% |
| CYP inhibitory promiscuity | - | 0.7310 | 73.10% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.4416 | 44.16% |
| Eye corrosion | - | 0.8453 | 84.53% |
| Eye irritation | - | 0.7979 | 79.79% |
| Skin irritation | + | 0.5644 | 56.44% |
| Skin corrosion | - | 0.9712 | 97.12% |
| Ames mutagenesis | - | 0.8023 | 80.23% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7548 | 75.48% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.7533 | 75.33% |
| skin sensitisation | + | 0.8100 | 81.00% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7028 | 70.28% |
| Acute Oral Toxicity (c) | III | 0.8363 | 83.63% |
| Estrogen receptor binding | - | 0.6609 | 66.09% |
| Androgen receptor binding | + | 0.6466 | 64.66% |
| Thyroid receptor binding | + | 0.5176 | 51.76% |
| Glucocorticoid receptor binding | - | 0.6030 | 60.30% |
| Aromatase binding | - | 0.6440 | 64.40% |
| PPAR gamma | - | 0.6339 | 63.39% |
| Honey bee toxicity | - | 0.8772 | 87.72% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 91.91% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.19% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.61% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.64% | 94.80% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.52% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.08% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.24% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.32% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.30% | 96.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.10% | 96.43% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.40% | 97.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.38% | 92.94% |
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 | 74052048 |
| LOTUS | LTS0121489 |
| wikiData | Q105112024 |