11,12,15-Trinorcycloneran-3,7,10-triol
| Internal ID | bba24e28-41a0-4357-ba4e-8671041dfeb8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids |
| IUPAC Name | (4R)-4-[(1R,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl]pentane-1,4-diol |
| SMILES (Canonical) | CC1C(CCC1(C)O)C(C)(CCCO)O |
| SMILES (Isomeric) | C[C@H]1[C@@H](CC[C@@]1(C)O)[C@@](C)(CCCO)O |
| InChI | InChI=1S/C12H24O3/c1-9-10(5-7-11(9,2)14)12(3,15)6-4-8-13/h9-10,13-15H,4-8H2,1-3H3/t9-,10+,11+,12+/m0/s1 |
| InChI Key | CCHPHKACMUNORI-IRCOFANPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H24O3 |
| Molecular Weight | 216.32 g/mol |
| Exact Mass | 216.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.31 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| (4R)-4-[(1R,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl]pentane-1,4-diol |
| (4R)-4-((1R,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl)pentane-1,4-diol |
| RefChem:77705 |
| CHEBI:208211 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9836 | 98.36% |
| Caco-2 | + | 0.8218 | 82.18% |
| Blood Brain Barrier | + | 0.5635 | 56.35% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6251 | 62.51% |
| OATP2B1 inhibitior | - | 0.8452 | 84.52% |
| OATP1B1 inhibitior | + | 0.9198 | 91.98% |
| OATP1B3 inhibitior | + | 0.9438 | 94.38% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7936 | 79.36% |
| BSEP inhibitior | - | 0.8815 | 88.15% |
| P-glycoprotein inhibitior | - | 0.9344 | 93.44% |
| P-glycoprotein substrate | - | 0.7716 | 77.16% |
| CYP3A4 substrate | + | 0.5260 | 52.60% |
| CYP2C9 substrate | - | 0.6538 | 65.38% |
| CYP2D6 substrate | - | 0.7704 | 77.04% |
| CYP3A4 inhibition | - | 0.8198 | 81.98% |
| CYP2C9 inhibition | - | 0.8107 | 81.07% |
| CYP2C19 inhibition | - | 0.9397 | 93.97% |
| CYP2D6 inhibition | - | 0.9465 | 94.65% |
| CYP1A2 inhibition | - | 0.7889 | 78.89% |
| CYP2C8 inhibition | - | 0.7937 | 79.37% |
| CYP inhibitory promiscuity | - | 0.9384 | 93.84% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.7257 | 72.57% |
| Eye corrosion | - | 0.9719 | 97.19% |
| Eye irritation | - | 0.7528 | 75.28% |
| Skin irritation | - | 0.6801 | 68.01% |
| Skin corrosion | - | 0.9727 | 97.27% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6633 | 66.33% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.6022 | 60.22% |
| skin sensitisation | - | 0.6385 | 63.85% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.7149 | 71.49% |
| Acute Oral Toxicity (c) | III | 0.8040 | 80.40% |
| Estrogen receptor binding | - | 0.7800 | 78.00% |
| Androgen receptor binding | - | 0.6503 | 65.03% |
| Thyroid receptor binding | - | 0.5712 | 57.12% |
| Glucocorticoid receptor binding | - | 0.6431 | 64.31% |
| Aromatase binding | - | 0.7216 | 72.16% |
| PPAR gamma | - | 0.8465 | 84.65% |
| Honey bee toxicity | - | 0.9551 | 95.51% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7206 | 72.06% |
| Fish aquatic toxicity | + | 0.6936 | 69.36% |
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 | 98.32% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.47% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.72% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.00% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.71% | 97.09% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 88.51% | 97.64% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.28% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.97% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.48% | 91.03% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.88% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.01% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.40% | 95.93% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.96% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.42% | 98.10% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146682956 |
| LOTUS | LTS0161907 |
| wikiData | Q104953331 |