(1S,2Z,4S,7R,8S,11S,12R)-12-hydroxy-2,7,11-trimethyl-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-6-one
| Internal ID | fa1ca1a3-85d0-41b3-a171-182fa438048b |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | (1S,2Z,4S,7R,8S,11S,12R)-12-hydroxy-2,7,11-trimethyl-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-6-one |
| SMILES (Canonical) | CC1C2CCC3(C(CC(O3)C(=CC2OC1=O)C)O)C |
| SMILES (Isomeric) | C[C@@H]1[C@@H]2CC[C@]3([C@@H](C[C@H](O3)/C(=C\[C@H]2OC1=O)/C)O)C |
| InChI | InChI=1S/C15H22O4/c1-8-6-12-10(9(2)14(17)18-12)4-5-15(3)13(16)7-11(8)19-15/h6,9-13,16H,4-5,7H2,1-3H3/b8-6-/t9-,10+,11+,12-,13-,15+/m1/s1 |
| InChI Key | WMNHVFVHVQVWPF-ZIRVWQKUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H22O4 |
| Molecular Weight | 266.33 g/mol |
| Exact Mass | 266.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.81 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1S,2Z,4S,7R,8S,11S,12R)-12-hydroxy-2,7,11-trimethyl-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/6ec02000-8772-11ee-9a95-0b06b2d79924.jpg "2D Structure of (1S,2Z,4S,7R,8S,11S,12R)-12-hydroxy-2,7,11-trimethyl-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9861 | 98.61% |
| Caco-2 | + | 0.7225 | 72.25% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6599 | 65.99% |
| OATP2B1 inhibitior | - | 0.8534 | 85.34% |
| OATP1B1 inhibitior | + | 0.9115 | 91.15% |
| OATP1B3 inhibitior | + | 0.9018 | 90.18% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6321 | 63.21% |
| BSEP inhibitior | - | 0.9508 | 95.08% |
| P-glycoprotein inhibitior | - | 0.8816 | 88.16% |
| P-glycoprotein substrate | - | 0.7793 | 77.93% |
| CYP3A4 substrate | + | 0.6290 | 62.90% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8487 | 84.87% |
| CYP3A4 inhibition | - | 0.8339 | 83.39% |
| CYP2C9 inhibition | - | 0.8698 | 86.98% |
| CYP2C19 inhibition | - | 0.7944 | 79.44% |
| CYP2D6 inhibition | - | 0.9620 | 96.20% |
| CYP1A2 inhibition | + | 0.5500 | 55.00% |
| CYP2C8 inhibition | - | 0.8908 | 89.08% |
| CYP inhibitory promiscuity | - | 0.9702 | 97.02% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4450 | 44.50% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.9483 | 94.83% |
| Skin irritation | + | 0.6532 | 65.32% |
| Skin corrosion | - | 0.9030 | 90.30% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | - | 0.8241 | 82.41% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.6776 | 67.76% |
| Acute Oral Toxicity (c) | III | 0.3449 | 34.49% |
| Estrogen receptor binding | + | 0.6560 | 65.60% |
| Androgen receptor binding | - | 0.5402 | 54.02% |
| Thyroid receptor binding | - | 0.4930 | 49.30% |
| Glucocorticoid receptor binding | - | 0.5336 | 53.36% |
| Aromatase binding | - | 0.7321 | 73.21% |
| PPAR gamma | - | 0.5922 | 59.22% |
| Honey bee toxicity | - | 0.8233 | 82.33% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9472 | 94.72% |
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 | 92.29% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.65% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.11% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.81% | 89.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.19% | 96.43% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 88.33% | 86.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.21% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.05% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.92% | 99.23% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.15% | 96.61% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.67% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.11% | 86.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.55% | 93.04% |
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 | 10563706 |
| LOTUS | LTS0039732 |
| wikiData | Q105308697 |