9,10-dihydro-(6R,11R,12R,14R)-colletodiol
| Internal ID | 33651bd3-27d2-4e74-b295-19fd19b8a269 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (3Z,6R,11R,12R,14R)-11,12-dihydroxy-6,14-dimethyl-1,7-dioxacyclotetradec-3-ene-2,8-dione |
| SMILES (Canonical) | CC1CC=CC(=O)OC(CC(C(CCC(=O)O1)O)O)C |
| SMILES (Isomeric) | C[C@@H]1C/C=C\C(=O)O[C@@H](C[C@H]([C@@H](CCC(=O)O1)O)O)C |
| InChI | InChI=1S/C14H22O6/c1-9-4-3-5-13(17)20-10(2)8-12(16)11(15)6-7-14(18)19-9/h3,5,9-12,15-16H,4,6-8H2,1-2H3/b5-3-/t9-,10-,11-,12-/m1/s1 |
| InChI Key | DIEPMLHGGAAQQU-WEIKLHNDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H22O6 |
| Molecular Weight | 286.32 g/mol |
| Exact Mass | 286.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 0.70 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| RefChem:107485 |
| CHEBI:213228 |
| (3Z,6R,11R,12R,14R)-11,12-dihydroxy-6,14-dimethyl-1,7-dioxacyclotetradec-3-ene-2,8-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7261 | 72.61% |
| Caco-2 | - | 0.5867 | 58.67% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7655 | 76.55% |
| OATP2B1 inhibitior | - | 0.8566 | 85.66% |
| OATP1B1 inhibitior | + | 0.9051 | 90.51% |
| OATP1B3 inhibitior | + | 0.9235 | 92.35% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8571 | 85.71% |
| BSEP inhibitior | - | 0.9659 | 96.59% |
| P-glycoprotein inhibitior | - | 0.9528 | 95.28% |
| P-glycoprotein substrate | - | 0.8185 | 81.85% |
| CYP3A4 substrate | + | 0.5158 | 51.58% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8870 | 88.70% |
| CYP3A4 inhibition | - | 0.7480 | 74.80% |
| CYP2C9 inhibition | - | 0.9278 | 92.78% |
| CYP2C19 inhibition | - | 0.8918 | 89.18% |
| CYP2D6 inhibition | - | 0.9522 | 95.22% |
| CYP1A2 inhibition | - | 0.8253 | 82.53% |
| CYP2C8 inhibition | - | 0.9763 | 97.63% |
| CYP inhibitory promiscuity | - | 0.9951 | 99.51% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6363 | 63.63% |
| Eye corrosion | - | 0.9739 | 97.39% |
| Eye irritation | - | 0.9865 | 98.65% |
| Skin irritation | - | 0.6603 | 66.03% |
| Skin corrosion | - | 0.9277 | 92.77% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6538 | 65.38% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5836 | 58.36% |
| skin sensitisation | - | 0.8739 | 87.39% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6693 | 66.93% |
| Acute Oral Toxicity (c) | III | 0.4766 | 47.66% |
| Estrogen receptor binding | - | 0.5411 | 54.11% |
| Androgen receptor binding | - | 0.7659 | 76.59% |
| Thyroid receptor binding | - | 0.7335 | 73.35% |
| Glucocorticoid receptor binding | + | 0.6440 | 64.40% |
| Aromatase binding | - | 0.5962 | 59.62% |
| PPAR gamma | - | 0.8093 | 80.93% |
| Honey bee toxicity | - | 0.8966 | 89.66% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.8928 | 89.28% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.37% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.80% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.56% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.06% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.43% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.26% | 90.71% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.80% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.84% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.49% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.17% | 96.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.33% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.52% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.13% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.28% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.00% | 85.14% |
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 | 139585946 |
| LOTUS | LTS0199183 |
| wikiData | Q77495346 |