Odyverdiene A
| Internal ID | 04938dc2-191c-46ad-ac3d-5df5049be4a4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 3,11-dimethyl-7-methylidene-14-prop-1-en-2-yltricyclo[8.4.0.03,6]tetradecane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32/c1-13(2)16-8-6-14(3)17-9-7-15(4)19-10-11-20(19,5)12-18(16)17/h14,16-19H,1,4,6-12H2,2-3,5H3 |
| InChI Key | KNENAWZGSAWZPV-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H32 |
| Molecular Weight | 272.50 g/mol |
| Exact Mass | 272.250401021 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 6.00 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| 3,11-dimethyl-7-methylidene-14-prop-1-en-2-yltricyclo[8.4.0.03,6]tetradecane |
| 3,11-dimethyl-7-methylidene-14-prop-1-en-2-yltricyclo(8.4.0.03,6)tetradecane |
| RefChem:167948 |
| CHEBI:201241 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9907 | 99.07% |
| Caco-2 | + | 0.8699 | 86.99% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.7931 | 79.31% |
| OATP2B1 inhibitior | - | 0.8548 | 85.48% |
| OATP1B1 inhibitior | + | 0.9109 | 91.09% |
| OATP1B3 inhibitior | + | 0.9347 | 93.47% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.8031 | 80.31% |
| P-glycoprotein inhibitior | - | 0.7607 | 76.07% |
| P-glycoprotein substrate | - | 0.7199 | 71.99% |
| CYP3A4 substrate | + | 0.5785 | 57.85% |
| CYP2C9 substrate | - | 0.7731 | 77.31% |
| CYP2D6 substrate | - | 0.7252 | 72.52% |
| CYP3A4 inhibition | - | 0.7551 | 75.51% |
| CYP2C9 inhibition | - | 0.6984 | 69.84% |
| CYP2C19 inhibition | - | 0.6573 | 65.73% |
| CYP2D6 inhibition | - | 0.9275 | 92.75% |
| CYP1A2 inhibition | - | 0.7239 | 72.39% |
| CYP2C8 inhibition | - | 0.6853 | 68.53% |
| CYP inhibitory promiscuity | - | 0.8032 | 80.32% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Warning | 0.4950 | 49.50% |
| Eye corrosion | - | 0.8689 | 86.89% |
| Eye irritation | + | 0.5767 | 57.67% |
| Skin irritation | + | 0.6186 | 61.86% |
| Skin corrosion | - | 0.9720 | 97.20% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3676 | 36.76% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | + | 0.8192 | 81.92% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.5571 | 55.71% |
| Nephrotoxicity | - | 0.7632 | 76.32% |
| Acute Oral Toxicity (c) | III | 0.8216 | 82.16% |
| Estrogen receptor binding | + | 0.6520 | 65.20% |
| Androgen receptor binding | + | 0.5987 | 59.87% |
| Thyroid receptor binding | + | 0.5868 | 58.68% |
| Glucocorticoid receptor binding | + | 0.7034 | 70.34% |
| Aromatase binding | - | 0.5828 | 58.28% |
| PPAR gamma | - | 0.7179 | 71.79% |
| Honey bee toxicity | - | 0.8051 | 80.51% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.07% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.58% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.27% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.19% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.80% | 82.69% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.34% | 96.38% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.75% | 90.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.42% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.22% | 100.00% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 86.41% | 94.78% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 85.09% | 98.10% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.63% | 91.49% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.52% | 97.33% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.38% | 95.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139584278 |
| LOTUS | LTS0011836 |
| wikiData | Q77309993 |