Secobotrydiene-3,4,10,15-tetraol
| Internal ID | 67dce170-2d90-4775-91d6-b18823147d9d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids |
| IUPAC Name | 1-[(3S)-2-[(E)-1-hydroxybut-2-en-2-yl]-3-(hydroxymethyl)-3,5,5-trimethylcyclopenten-1-yl]ethane-1,2-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26O4/c1-5-10(6-16)12-13(11(19)7-17)14(2,3)8-15(12,4)9-18/h5,11,16-19H,6-9H2,1-4H3/b10-5-/t11?,15-/m1/s1 |
| InChI Key | GNMCOKDZWITFBO-MGNGBMTDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H26O4 |
| Molecular Weight | 270.36 g/mol |
| Exact Mass | 270.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 1.00 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9279 | 92.79% |
| Caco-2 | + | 0.5402 | 54.02% |
| Blood Brain Barrier | + | 0.7135 | 71.35% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5933 | 59.33% |
| OATP2B1 inhibitior | - | 0.8494 | 84.94% |
| OATP1B1 inhibitior | + | 0.8721 | 87.21% |
| OATP1B3 inhibitior | + | 0.9382 | 93.82% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7989 | 79.89% |
| P-glycoprotein inhibitior | - | 0.9402 | 94.02% |
| P-glycoprotein substrate | - | 0.8450 | 84.50% |
| CYP3A4 substrate | - | 0.5345 | 53.45% |
| CYP2C9 substrate | - | 0.8260 | 82.60% |
| CYP2D6 substrate | - | 0.7879 | 78.79% |
| CYP3A4 inhibition | - | 0.8419 | 84.19% |
| CYP2C9 inhibition | - | 0.8395 | 83.95% |
| CYP2C19 inhibition | - | 0.8498 | 84.98% |
| CYP2D6 inhibition | - | 0.9197 | 91.97% |
| CYP1A2 inhibition | - | 0.8827 | 88.27% |
| CYP2C8 inhibition | - | 0.8920 | 89.20% |
| CYP inhibitory promiscuity | - | 0.8813 | 88.13% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.7009 | 70.09% |
| Eye corrosion | - | 0.9813 | 98.13% |
| Eye irritation | - | 0.5208 | 52.08% |
| Skin irritation | - | 0.7544 | 75.44% |
| Skin corrosion | - | 0.9551 | 95.51% |
| Ames mutagenesis | - | 0.6137 | 61.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5715 | 57.15% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.6040 | 60.40% |
| skin sensitisation | - | 0.5990 | 59.90% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6275 | 62.75% |
| Acute Oral Toxicity (c) | III | 0.5720 | 57.20% |
| Estrogen receptor binding | - | 0.7647 | 76.47% |
| Androgen receptor binding | - | 0.6009 | 60.09% |
| Thyroid receptor binding | - | 0.5346 | 53.46% |
| Glucocorticoid receptor binding | - | 0.6349 | 63.49% |
| Aromatase binding | - | 0.8155 | 81.55% |
| PPAR gamma | - | 0.6987 | 69.87% |
| Honey bee toxicity | - | 0.8435 | 84.35% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.8532 | 85.32% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.92% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.94% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.92% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.87% | 89.63% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.62% | 94.45% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.53% | 92.86% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101258397 |
| LOTUS | LTS0171909 |
| wikiData | Q77521607 |