Pentacyclo[4.2.0.02,5.03,8.04,7]oct-4-ene-1,2,3-triol
| Internal ID | 4b04514a-31c2-4798-8d70-c743714bbcfb |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | pentacyclo[4.2.0.02,5.03,8.04,7]oct-4-ene-1,2,3-triol |
| SMILES (Canonical) | C12C3C4=C1C5(C2C3(C45O)O)O |
| SMILES (Isomeric) | C12C3C4=C1C5(C2C3(C45O)O)O |
| InChI | InChI=1S/C8H6O3/c9-6-2-1-3-4(2)8(6,11)7(3,10)5(1)6/h1-2,5,9-11H |
| InChI Key | XHQQSQARNAMQCK-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C8H6O3 |
| Molecular Weight | 150.13 g/mol |
| Exact Mass | 150.031694049 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | -3.40 |
| Atomic LogP (AlogP) | -1.61 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of Pentacyclo[4.2.0.02,5.03,8.04,7]oct-4-ene-1,2,3-triol](https://plantaedb.com/storage/docs/compounds/2023/11/pentacyclo420025038047oct-4-ene-123-triol.jpg "2D Structure of Pentacyclo[4.2.0.02,5.03,8.04,7]oct-4-ene-1,2,3-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9811 | 98.11% |
| Caco-2 | - | 0.9053 | 90.53% |
| Blood Brain Barrier | - | 0.5629 | 56.29% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4823 | 48.23% |
| OATP2B1 inhibitior | - | 0.8656 | 86.56% |
| OATP1B1 inhibitior | + | 0.9615 | 96.15% |
| OATP1B3 inhibitior | + | 0.9625 | 96.25% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9338 | 93.38% |
| BSEP inhibitior | - | 0.9334 | 93.34% |
| P-glycoprotein inhibitior | - | 0.9782 | 97.82% |
| P-glycoprotein substrate | - | 0.9223 | 92.23% |
| CYP3A4 substrate | - | 0.6651 | 66.51% |
| CYP2C9 substrate | - | 0.7790 | 77.90% |
| CYP2D6 substrate | - | 0.7681 | 76.81% |
| CYP3A4 inhibition | - | 0.7478 | 74.78% |
| CYP2C9 inhibition | - | 0.5531 | 55.31% |
| CYP2C19 inhibition | - | 0.7468 | 74.68% |
| CYP2D6 inhibition | - | 0.8523 | 85.23% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.9242 | 92.42% |
| CYP inhibitory promiscuity | + | 0.6034 | 60.34% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.4166 | 41.66% |
| Eye corrosion | - | 0.9716 | 97.16% |
| Eye irritation | + | 0.7916 | 79.16% |
| Skin irritation | + | 0.5084 | 50.84% |
| Skin corrosion | - | 0.8455 | 84.55% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8008 | 80.08% |
| Micronuclear | - | 0.5841 | 58.41% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | + | 0.5355 | 53.55% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.6464 | 64.64% |
| Acute Oral Toxicity (c) | III | 0.4731 | 47.31% |
| Estrogen receptor binding | - | 0.5240 | 52.40% |
| Androgen receptor binding | + | 0.6880 | 68.80% |
| Thyroid receptor binding | - | 0.5853 | 58.53% |
| Glucocorticoid receptor binding | - | 0.6056 | 60.56% |
| Aromatase binding | - | 0.6792 | 67.92% |
| PPAR gamma | + | 0.6321 | 63.21% |
| Honey bee toxicity | - | 0.8313 | 83.13% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8594 | 85.94% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.62% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.79% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.06% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 129830899 |
| LOTUS | LTS0006043 |
| wikiData | Q105328250 |