Colletoic acid
| Internal ID | b4fbec19-ce42-4a8e-8323-c3d2a2d54b1b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols |
| IUPAC Name | (1S,4S,5S,9S)-9-hydroxy-8-methyl-1-propan-2-ylspiro[4.5]dec-7-ene-4-carboxylic acid |
| SMILES (Canonical) | CC1=CCC2(CC1O)C(CCC2C(=O)O)C(C)C |
| SMILES (Isomeric) | CC1=CC[C@]2(C[C@@H]1O)[C@@H](CC[C@@H]2C(=O)O)C(C)C |
| InChI | InChI=1S/C15H24O3/c1-9(2)11-4-5-12(14(17)18)15(11)7-6-10(3)13(16)8-15/h6,9,11-13,16H,4-5,7-8H2,1-3H3,(H,17,18)/t11-,12+,13-,15-/m0/s1 |
| InChI Key | ZIOMQRRFPWLXDN-XFMPKHEZSA-N |
| Popularity | 10 references in papers |
| Molecular Formula | C15H24O3 |
| Molecular Weight | 252.35 g/mol |
| Exact Mass | 252.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.84 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| CHEMBL4529787 |
| (1S,4S,5S,9S)-9-hydroxy-8-methyl-4-(propan-2-yl)spiro[4.5]dec-7-ene-1-carboxylic acid |
| BDBM50504041 |
| (1S,4S,5S,9S)-9-hydroxy-8-methyl-1-propan-2-ylspiro[4.5]dec-7-ene-4-carboxylic acid |
| 7H6 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9934 | 99.34% |
| Caco-2 | - | 0.5194 | 51.94% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8494 | 84.94% |
| OATP2B1 inhibitior | - | 0.8510 | 85.10% |
| OATP1B1 inhibitior | + | 0.9421 | 94.21% |
| OATP1B3 inhibitior | + | 0.8837 | 88.37% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.8099 | 80.99% |
| P-glycoprotein inhibitior | - | 0.9602 | 96.02% |
| P-glycoprotein substrate | - | 0.7879 | 78.79% |
| CYP3A4 substrate | - | 0.5149 | 51.49% |
| CYP2C9 substrate | - | 0.6145 | 61.45% |
| CYP2D6 substrate | - | 0.8625 | 86.25% |
| CYP3A4 inhibition | - | 0.9458 | 94.58% |
| CYP2C9 inhibition | - | 0.8974 | 89.74% |
| CYP2C19 inhibition | - | 0.9018 | 90.18% |
| CYP2D6 inhibition | - | 0.9458 | 94.58% |
| CYP1A2 inhibition | - | 0.9243 | 92.43% |
| CYP2C8 inhibition | - | 0.9391 | 93.91% |
| CYP inhibitory promiscuity | - | 0.9373 | 93.73% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5970 | 59.70% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.6626 | 66.26% |
| Skin irritation | + | 0.7103 | 71.03% |
| Skin corrosion | - | 0.9650 | 96.50% |
| Ames mutagenesis | - | 0.7244 | 72.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7074 | 70.74% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | + | 0.5990 | 59.90% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.7081 | 70.81% |
| Acute Oral Toxicity (c) | III | 0.5567 | 55.67% |
| Estrogen receptor binding | - | 0.6387 | 63.87% |
| Androgen receptor binding | - | 0.6009 | 60.09% |
| Thyroid receptor binding | - | 0.5135 | 51.35% |
| Glucocorticoid receptor binding | + | 0.5841 | 58.41% |
| Aromatase binding | - | 0.8597 | 85.97% |
| PPAR gamma | - | 0.6152 | 61.52% |
| Honey bee toxicity | - | 0.9382 | 93.82% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9792 | 97.92% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL4235 | P28845 | 11-beta-hydroxysteroid dehydrogenase 1 |
13 nM 13 nM |
IC50 IC50 |
via Super-PRED
via Super-PRED |
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.45% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.21% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.03% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.98% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.39% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.17% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.81% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.85% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.82% | 90.17% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.57% | 93.03% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.28% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.66% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.47% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 24854349 |
| LOTUS | LTS0056415 |
| wikiData | Q76512908 |