(1R,4S,6S,9Z,13S,14R)-13-hydroxy-4,9,13-trimethyl-17-methylidene-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one
| Internal ID | ec61bd1c-b44a-4eb0-be4b-9eba16c638b8 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1R,4S,6S,9Z,13S,14R)-13-hydroxy-4,9,13-trimethyl-17-methylidene-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one |
| SMILES (Canonical) | CC1=CCCC(C2CC(CCC3(C(O3)CC1)C)C(=C)C(=O)O2)(C)O |
| SMILES (Isomeric) | C/C/1=C/CC[C@]([C@H]2C[C@@H](CC[C@]3([C@@H](O3)CC1)C)C(=C)C(=O)O2)(C)O |
| InChI | InChI=1S/C20H30O4/c1-13-6-5-10-19(3,22)17-12-15(14(2)18(21)23-17)9-11-20(4)16(24-20)8-7-13/h6,15-17,22H,2,5,7-12H2,1,3-4H3/b13-6-/t15-,16+,17-,19+,20+/m1/s1 |
| InChI Key | YKKJETNBRNDYKN-ALZFIODESA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C20H30O4 |
| Molecular Weight | 334.40 g/mol |
| Exact Mass | 334.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 59.10 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.68 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,4S,6S,9Z,13S,14R)-13-hydroxy-4,9,13-trimethyl-17-methylidene-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one](https://plantaedb.com/storage/docs/compounds/2023/11/613d2240-84d5-11ee-9a02-d77a99325129.jpg "2D Structure of (1R,4S,6S,9Z,13S,14R)-13-hydroxy-4,9,13-trimethyl-17-methylidene-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9767 | 97.67% |
| Caco-2 | + | 0.7742 | 77.42% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6951 | 69.51% |
| OATP2B1 inhibitior | - | 0.8636 | 86.36% |
| OATP1B1 inhibitior | + | 0.9546 | 95.46% |
| OATP1B3 inhibitior | + | 0.9419 | 94.19% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.6714 | 67.14% |
| P-glycoprotein inhibitior | - | 0.6439 | 64.39% |
| P-glycoprotein substrate | - | 0.8216 | 82.16% |
| CYP3A4 substrate | + | 0.6462 | 64.62% |
| CYP2C9 substrate | - | 0.7965 | 79.65% |
| CYP2D6 substrate | - | 0.8551 | 85.51% |
| CYP3A4 inhibition | - | 0.7358 | 73.58% |
| CYP2C9 inhibition | - | 0.8977 | 89.77% |
| CYP2C19 inhibition | - | 0.8877 | 88.77% |
| CYP2D6 inhibition | - | 0.9485 | 94.85% |
| CYP1A2 inhibition | - | 0.6711 | 67.11% |
| CYP2C8 inhibition | - | 0.5881 | 58.81% |
| CYP inhibitory promiscuity | - | 0.9872 | 98.72% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6653 | 66.53% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.8802 | 88.02% |
| Skin irritation | + | 0.5287 | 52.87% |
| Skin corrosion | - | 0.9164 | 91.64% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3669 | 36.69% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.6928 | 69.28% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5608 | 56.08% |
| Acute Oral Toxicity (c) | III | 0.7865 | 78.65% |
| Estrogen receptor binding | + | 0.8293 | 82.93% |
| Androgen receptor binding | + | 0.5900 | 59.00% |
| Thyroid receptor binding | + | 0.5887 | 58.87% |
| Glucocorticoid receptor binding | + | 0.8175 | 81.75% |
| Aromatase binding | + | 0.6293 | 62.93% |
| PPAR gamma | + | 0.7472 | 74.72% |
| Honey bee toxicity | - | 0.8561 | 85.61% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9620 | 96.20% |
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 | 94.56% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.68% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.33% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.27% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.79% | 97.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.49% | 89.63% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.64% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.13% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.98% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.81% | 96.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.75% | 93.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.70% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.36% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.10% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.29% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.92% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.09% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 81.43% | 97.50% |
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 | 92029063 |
| LOTUS | LTS0134715 |
| wikiData | Q105349739 |