Quiannulatic acid
| Internal ID | 9a0323a7-d2ad-4841-93c1-83e50abbe750 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Angular triquinanes |
| IUPAC Name | (1S,2R,5R,6S,9R,13R,16S,17R)-5,9,10-trimethyl-16-propan-2-ylpentacyclo[9.7.0.02,6.02,9.013,17]octadec-10-ene-13-carboxylic acid |
| SMILES (Canonical) | CC1CCC23C1CCC2(C(=C4C3CC5C(CCC5(C4)C(=O)O)C(C)C)C)C |
| SMILES (Isomeric) | C[C@@H]1CC[C@]23[C@H]1CC[C@]2(C(=C4[C@@H]3C[C@@H]5[C@@H](CC[C@]5(C4)C(=O)O)C(C)C)C)C |
| InChI | InChI=1S/C25H38O2/c1-14(2)17-7-10-24(22(26)27)13-18-16(4)23(5)9-8-19-15(3)6-11-25(19,23)21(18)12-20(17)24/h14-15,17,19-21H,6-13H2,1-5H3,(H,26,27)/t15-,17+,19+,20-,21+,23+,24-,25-/m1/s1 |
| InChI Key | XXBPHKHKRDOYCF-JSCOTLTNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H38O2 |
| Molecular Weight | 370.60 g/mol |
| Exact Mass | 370.287180451 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 6.31 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9969 | 99.69% |
| Caco-2 | + | 0.7319 | 73.19% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5401 | 54.01% |
| OATP2B1 inhibitior | - | 0.8651 | 86.51% |
| OATP1B1 inhibitior | + | 0.8902 | 89.02% |
| OATP1B3 inhibitior | - | 0.3779 | 37.79% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.4847 | 48.47% |
| P-glycoprotein inhibitior | - | 0.6368 | 63.68% |
| P-glycoprotein substrate | - | 0.6203 | 62.03% |
| CYP3A4 substrate | + | 0.6516 | 65.16% |
| CYP2C9 substrate | - | 0.5886 | 58.86% |
| CYP2D6 substrate | - | 0.8634 | 86.34% |
| CYP3A4 inhibition | - | 0.9056 | 90.56% |
| CYP2C9 inhibition | + | 0.5118 | 51.18% |
| CYP2C19 inhibition | - | 0.5092 | 50.92% |
| CYP2D6 inhibition | - | 0.9416 | 94.16% |
| CYP1A2 inhibition | - | 0.7445 | 74.45% |
| CYP2C8 inhibition | - | 0.6409 | 64.09% |
| CYP inhibitory promiscuity | - | 0.8295 | 82.95% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5901 | 59.01% |
| Eye corrosion | - | 0.9848 | 98.48% |
| Eye irritation | - | 0.8860 | 88.60% |
| Skin irritation | + | 0.5420 | 54.20% |
| Skin corrosion | - | 0.9799 | 97.99% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5369 | 53.69% |
| skin sensitisation | + | 0.7766 | 77.66% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.8490 | 84.90% |
| Acute Oral Toxicity (c) | III | 0.5921 | 59.21% |
| Estrogen receptor binding | + | 0.8996 | 89.96% |
| Androgen receptor binding | + | 0.8248 | 82.48% |
| Thyroid receptor binding | + | 0.7253 | 72.53% |
| Glucocorticoid receptor binding | + | 0.8517 | 85.17% |
| Aromatase binding | + | 0.6998 | 69.98% |
| PPAR gamma | + | 0.6330 | 63.30% |
| Honey bee toxicity | - | 0.8359 | 83.59% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.89% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.55% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.77% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.04% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.74% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.03% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.94% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.60% | 91.19% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.33% | 93.03% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.19% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.01% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.89% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.41% | 93.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.30% | 96.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139587074 |
| LOTUS | LTS0133087 |
| wikiData | Q77520895 |