Ophiobola-1,7,18-triene
| Internal ID | 186537e0-48cb-439c-8187-29ca47702c85 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Ophiobolane sesterterpenoids |
| IUPAC Name | (3S,6R,7S,11R,14S)-3,10,14-trimethyl-6-[(2S)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.03,7]tetradeca-1,9-diene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H40/c1-17(2)8-7-9-18(3)22-14-15-25(6)16-23-20(5)10-12-21(23)19(4)11-13-24(22)25/h8,11,16,18,20-22,24H,7,9-10,12-15H2,1-6H3/t18-,20-,21+,22+,24-,25+/m0/s1 |
| InChI Key | HVZVENPVUYEHDQ-LJUDRSLLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H40 |
| Molecular Weight | 340.60 g/mol |
| Exact Mass | 340.313001276 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 8.20 |
| Atomic LogP (AlogP) | 7.72 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9921 | 99.21% |
| Caco-2 | + | 0.9072 | 90.72% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.5565 | 55.65% |
| OATP2B1 inhibitior | - | 0.8635 | 86.35% |
| OATP1B1 inhibitior | + | 0.8480 | 84.80% |
| OATP1B3 inhibitior | + | 0.9565 | 95.65% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.4766 | 47.66% |
| P-glycoprotein inhibitior | - | 0.4303 | 43.03% |
| P-glycoprotein substrate | - | 0.6523 | 65.23% |
| CYP3A4 substrate | + | 0.6090 | 60.90% |
| CYP2C9 substrate | - | 0.7731 | 77.31% |
| CYP2D6 substrate | - | 0.7252 | 72.52% |
| CYP3A4 inhibition | - | 0.9188 | 91.88% |
| CYP2C9 inhibition | - | 0.7477 | 74.77% |
| CYP2C19 inhibition | - | 0.7414 | 74.14% |
| CYP2D6 inhibition | - | 0.9346 | 93.46% |
| CYP1A2 inhibition | - | 0.7568 | 75.68% |
| CYP2C8 inhibition | - | 0.7562 | 75.62% |
| CYP inhibitory promiscuity | - | 0.6648 | 66.48% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.4666 | 46.66% |
| Eye corrosion | - | 0.8886 | 88.86% |
| Eye irritation | - | 0.9511 | 95.11% |
| Skin irritation | + | 0.5457 | 54.57% |
| Skin corrosion | - | 0.9703 | 97.03% |
| Ames mutagenesis | - | 0.7854 | 78.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9080 | 90.80% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5338 | 53.38% |
| skin sensitisation | + | 0.8828 | 88.28% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.8039 | 80.39% |
| Acute Oral Toxicity (c) | III | 0.7753 | 77.53% |
| Estrogen receptor binding | + | 0.7837 | 78.37% |
| Androgen receptor binding | + | 0.5762 | 57.62% |
| Thyroid receptor binding | + | 0.8249 | 82.49% |
| Glucocorticoid receptor binding | + | 0.6561 | 65.61% |
| Aromatase binding | - | 0.6443 | 64.43% |
| PPAR gamma | + | 0.6227 | 62.27% |
| Honey bee toxicity | - | 0.8146 | 81.46% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9952 | 99.52% |
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 |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.28% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.83% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.07% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.06% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.68% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.53% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.18% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.56% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.17% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.63% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.06% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.94% | 96.61% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.79% | 95.58% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.67% | 90.08% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.00% | 96.47% |
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 | 139586234 |
| LOTUS | LTS0203070 |
| wikiData | Q77501935 |