Secobotrytriene-10,12,15-triol
| Internal ID | 36824840-4010-4f60-8cc8-83fc5df78ad4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids |
| IUPAC Name | (E)-2-[(3R,5S)-2-ethenyl-3,5-bis(hydroxymethyl)-3,5-dimethylcyclopenten-1-yl]but-2-en-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O3/c1-5-11(7-16)13-12(6-2)14(3,9-17)8-15(13,4)10-18/h5-6,16-18H,2,7-10H2,1,3-4H3/b11-5-/t14-,15+/m0/s1 |
| InChI Key | WLPOYIWCPMYYGM-KGRKPJGKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H24O3 |
| Molecular Weight | 252.35 g/mol |
| Exact Mass | 252.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.81 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9774 | 97.74% |
| Caco-2 | + | 0.8214 | 82.14% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.6519 | 65.19% |
| OATP2B1 inhibitior | - | 0.8513 | 85.13% |
| OATP1B1 inhibitior | + | 0.9044 | 90.44% |
| OATP1B3 inhibitior | + | 0.8998 | 89.98% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7547 | 75.47% |
| P-glycoprotein inhibitior | - | 0.9500 | 95.00% |
| P-glycoprotein substrate | - | 0.9034 | 90.34% |
| CYP3A4 substrate | - | 0.5532 | 55.32% |
| CYP2C9 substrate | - | 0.8233 | 82.33% |
| CYP2D6 substrate | - | 0.7884 | 78.84% |
| CYP3A4 inhibition | - | 0.6985 | 69.85% |
| CYP2C9 inhibition | - | 0.8350 | 83.50% |
| CYP2C19 inhibition | - | 0.8234 | 82.34% |
| CYP2D6 inhibition | - | 0.9176 | 91.76% |
| CYP1A2 inhibition | - | 0.8730 | 87.30% |
| CYP2C8 inhibition | - | 0.8898 | 88.98% |
| CYP inhibitory promiscuity | - | 0.7965 | 79.65% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6650 | 66.50% |
| Carcinogenicity (trinary) | Non-required | 0.6396 | 63.96% |
| Eye corrosion | - | 0.9062 | 90.62% |
| Eye irritation | + | 0.6479 | 64.79% |
| Skin irritation | - | 0.7479 | 74.79% |
| Skin corrosion | - | 0.9485 | 94.85% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6152 | 61.52% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5370 | 53.70% |
| skin sensitisation | - | 0.5996 | 59.96% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.6256 | 62.56% |
| Acute Oral Toxicity (c) | III | 0.7417 | 74.17% |
| Estrogen receptor binding | - | 0.7636 | 76.36% |
| Androgen receptor binding | + | 0.5239 | 52.39% |
| Thyroid receptor binding | - | 0.5511 | 55.11% |
| Glucocorticoid receptor binding | - | 0.7224 | 72.24% |
| Aromatase binding | - | 0.6552 | 65.52% |
| PPAR gamma | - | 0.6843 | 68.43% |
| Honey bee toxicity | - | 0.8843 | 88.43% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9784 | 97.84% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.05% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.89% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.16% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.13% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.01% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.15% | 97.25% |
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 | 101258398 |
| LOTUS | LTS0242350 |
| wikiData | Q77572847 |