(+)-5(6)-dihydro-6-hydroxyterrecyclic acid A
| Internal ID | ce8ec02a-9950-4067-9aae-87b6194a0595 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1S,2S,5S,6S,9S)-2-(hydroxymethyl)-11,11-dimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O4/c1-14(2)7-15-9(13(18)19)4-3-8(14)10(15)5-12(17)11(15)6-16/h8-11,16H,3-7H2,1-2H3,(H,18,19)/t8-,9+,10-,11-,15-/m0/s1 |
| InChI Key | DFQGNWLQBKGFOD-AIGMQPKJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H22O4 |
| Molecular Weight | 266.33 g/mol |
| Exact Mass | 266.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.71 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| (1S,2S,5S,6S,9S)-2-(hydroxymethyl)-11,11-dimethyl-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylic acid |
| (1S,2S,5S,6S,9S)-2-(Hydroxymethyl)-11,11-dimethyl-3-oxotricyclo(4.3.2.0,)undecane-9-carboxylate |
| (1S,2S,5S,6S,9S)-2-(hydroxymethyl)-11,11-dimethyl-3-oxotricyclo(4.3.2.01,5)undecane-9-carboxylic acid |
| (1S,2S,5S,6S,9S)-2-(Hydroxymethyl)-11,11-dimethyl-3-oxotricyclo[4.3.2.0,]undecane-9-carboxylate |
| RefChem:67213 |
| (+)-5(6)-Dihydro-6-hydroxyterrecyclate a |
| 647031-27-4 |
| CHEMBL467404 |
| CHEBI:217157 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9660 | 96.60% |
| Caco-2 | + | 0.5471 | 54.71% |
| Blood Brain Barrier | + | 0.5330 | 53.30% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8598 | 85.98% |
| OATP2B1 inhibitior | - | 0.8489 | 84.89% |
| OATP1B1 inhibitior | + | 0.8795 | 87.95% |
| OATP1B3 inhibitior | + | 0.9372 | 93.72% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7549 | 75.49% |
| BSEP inhibitior | - | 0.9402 | 94.02% |
| P-glycoprotein inhibitior | - | 0.9251 | 92.51% |
| P-glycoprotein substrate | - | 0.8308 | 83.08% |
| CYP3A4 substrate | + | 0.5432 | 54.32% |
| CYP2C9 substrate | - | 0.6350 | 63.50% |
| CYP2D6 substrate | - | 0.8568 | 85.68% |
| CYP3A4 inhibition | - | 0.8989 | 89.89% |
| CYP2C9 inhibition | - | 0.8222 | 82.22% |
| CYP2C19 inhibition | - | 0.9381 | 93.81% |
| CYP2D6 inhibition | - | 0.9612 | 96.12% |
| CYP1A2 inhibition | - | 0.8562 | 85.62% |
| CYP2C8 inhibition | - | 0.9043 | 90.43% |
| CYP inhibitory promiscuity | - | 0.9736 | 97.36% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7007 | 70.07% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | + | 0.6034 | 60.34% |
| Skin irritation | - | 0.6849 | 68.49% |
| Skin corrosion | - | 0.9523 | 95.23% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5726 | 57.26% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5633 | 56.33% |
| skin sensitisation | - | 0.8925 | 89.25% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.7069 | 70.69% |
| Acute Oral Toxicity (c) | III | 0.5155 | 51.55% |
| Estrogen receptor binding | + | 0.7467 | 74.67% |
| Androgen receptor binding | + | 0.7002 | 70.02% |
| Thyroid receptor binding | - | 0.5542 | 55.42% |
| Glucocorticoid receptor binding | - | 0.4937 | 49.37% |
| Aromatase binding | - | 0.7795 | 77.95% |
| PPAR gamma | - | 0.6893 | 68.93% |
| Honey bee toxicity | - | 0.9481 | 94.81% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9794 | 97.94% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.39% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.77% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.64% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.89% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.34% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.18% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.92% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.76% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.50% | 97.25% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.10% | 93.00% |
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 | 21574200 |
| LOTUS | LTS0219192 |
| wikiData | Q77500277 |