CID 139583517
| Internal ID | 60a5550a-3a0e-4b00-878f-30cef5612c97 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Linear triquinanes |
| IUPAC Name | 1-(2,7a-dihydroxy-3,3a,5-trimethyl-1-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carbonyl)oxy-3a,5-dimethyl-3-methylidene-2-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H36O8/c1-13-20(31)22(17-7-15-8-26(3,24(34)35)11-18(15)28(13,17)5)38-25(36)27(4)9-16-10-30(37)23(33)21(32)14(2)29(30,6)19(16)12-27/h15-16,18-19,32,37H,1,7-12H2,2-6H3,(H,34,35) |
| InChI Key | UAQMAMISAAUZSV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H36O8 |
| Molecular Weight | 524.60 g/mol |
| Exact Mass | 524.24101810 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 4.04 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9738 | 97.38% |
| Caco-2 | - | 0.7645 | 76.45% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6745 | 67.45% |
| OATP2B1 inhibitior | - | 0.8588 | 85.88% |
| OATP1B1 inhibitior | + | 0.8751 | 87.51% |
| OATP1B3 inhibitior | + | 0.8608 | 86.08% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8104 | 81.04% |
| P-glycoprotein inhibitior | + | 0.6326 | 63.26% |
| P-glycoprotein substrate | + | 0.5410 | 54.10% |
| CYP3A4 substrate | + | 0.6582 | 65.82% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9111 | 91.11% |
| CYP3A4 inhibition | - | 0.7103 | 71.03% |
| CYP2C9 inhibition | - | 0.8302 | 83.02% |
| CYP2C19 inhibition | - | 0.8219 | 82.19% |
| CYP2D6 inhibition | - | 0.9492 | 94.92% |
| CYP1A2 inhibition | - | 0.7657 | 76.57% |
| CYP2C8 inhibition | + | 0.5171 | 51.71% |
| CYP inhibitory promiscuity | - | 0.9675 | 96.75% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6208 | 62.08% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | - | 0.8908 | 89.08% |
| Skin irritation | + | 0.5550 | 55.50% |
| Skin corrosion | - | 0.9384 | 93.84% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6888 | 68.88% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.6144 | 61.44% |
| skin sensitisation | - | 0.7957 | 79.57% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.7167 | 71.67% |
| Acute Oral Toxicity (c) | II | 0.3071 | 30.71% |
| Estrogen receptor binding | + | 0.7400 | 74.00% |
| Androgen receptor binding | + | 0.7129 | 71.29% |
| Thyroid receptor binding | + | 0.6106 | 61.06% |
| Glucocorticoid receptor binding | + | 0.7310 | 73.10% |
| Aromatase binding | + | 0.7279 | 72.79% |
| PPAR gamma | + | 0.5859 | 58.59% |
| Honey bee toxicity | - | 0.7447 | 74.47% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5650 | 56.50% |
| Fish aquatic toxicity | + | 0.9942 | 99.42% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.64% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.27% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.68% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.22% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.16% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.59% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.30% | 89.00% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 80.67% | 97.53% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.36% | 93.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.31% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.30% | 90.17% |
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 | 139583517 |
| LOTUS | LTS0027967 |
| wikiData | Q75063459 |