(1S,2S,5S,6S,9R,10R,12R,14S)-10-hydroxy-5,9,14-trimethyl-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-4-one
| Internal ID | 15382163-2618-475d-9ce4-e18a36b66acc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | (1S,2S,5S,6S,9R,10R,12R,14S)-10-hydroxy-5,9,14-trimethyl-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-4-one |
| SMILES (Canonical) | CC1C2CCC3(C(CC4C(C3C2OC1=O)(O4)C)O)C |
| SMILES (Isomeric) | C[C@H]1[C@@H]2CC[C@]3([C@@H](C[C@@H]4[C@]([C@@H]3[C@H]2OC1=O)(O4)C)O)C |
| InChI | InChI=1S/C15H22O4/c1-7-8-4-5-14(2)9(16)6-10-15(3,19-10)12(14)11(8)18-13(7)17/h7-12,16H,4-6H2,1-3H3/t7-,8-,9+,10+,11-,12+,14-,15+/m0/s1 |
| InChI Key | KSSFMQIBDVMDIX-YIUUFHNOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O4 |
| Molecular Weight | 266.33 g/mol |
| Exact Mass | 266.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 59.10 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.50 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1S,2S,5S,6S,9R,10R,12R,14S)-10-hydroxy-5,9,14-trimethyl-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/d8a18220-819f-11ee-a57a-9927647139d8.jpg "2D Structure of (1S,2S,5S,6S,9R,10R,12R,14S)-10-hydroxy-5,9,14-trimethyl-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9808 | 98.08% |
| Caco-2 | + | 0.5701 | 57.01% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6348 | 63.48% |
| OATP2B1 inhibitior | - | 0.8532 | 85.32% |
| OATP1B1 inhibitior | + | 0.9150 | 91.50% |
| OATP1B3 inhibitior | + | 0.8037 | 80.37% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6071 | 60.71% |
| BSEP inhibitior | - | 0.9498 | 94.98% |
| P-glycoprotein inhibitior | - | 0.8779 | 87.79% |
| P-glycoprotein substrate | - | 0.7655 | 76.55% |
| CYP3A4 substrate | + | 0.6456 | 64.56% |
| CYP2C9 substrate | - | 0.8123 | 81.23% |
| CYP2D6 substrate | - | 0.8347 | 83.47% |
| CYP3A4 inhibition | - | 0.6781 | 67.81% |
| CYP2C9 inhibition | - | 0.7319 | 73.19% |
| CYP2C19 inhibition | - | 0.7820 | 78.20% |
| CYP2D6 inhibition | - | 0.9607 | 96.07% |
| CYP1A2 inhibition | - | 0.6603 | 66.03% |
| CYP2C8 inhibition | - | 0.9364 | 93.64% |
| CYP inhibitory promiscuity | - | 0.9781 | 97.81% |
| UGT catelyzed | - | 0.5638 | 56.38% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5639 | 56.39% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.9714 | 97.14% |
| Skin irritation | + | 0.5121 | 51.21% |
| Skin corrosion | - | 0.8548 | 85.48% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6696 | 66.96% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6283 | 62.83% |
| skin sensitisation | - | 0.8462 | 84.62% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6681 | 66.81% |
| Acute Oral Toxicity (c) | III | 0.3876 | 38.76% |
| Estrogen receptor binding | + | 0.5952 | 59.52% |
| Androgen receptor binding | + | 0.6053 | 60.53% |
| Thyroid receptor binding | + | 0.5828 | 58.28% |
| Glucocorticoid receptor binding | - | 0.4799 | 47.99% |
| Aromatase binding | - | 0.6317 | 63.17% |
| PPAR gamma | - | 0.6575 | 65.75% |
| Honey bee toxicity | - | 0.8245 | 82.45% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9636 | 96.36% |
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 | 90.89% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.04% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.44% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.34% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.27% | 96.61% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.94% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.51% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.90% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.01% | 93.04% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.89% | 96.43% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.09% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.70% | 99.23% |
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 | 14166167 |
| LOTUS | LTS0158290 |
| wikiData | Q105145574 |