(1S,4Z,7S,12R)-7-hydroxy-5,13,13-trimethyl-9-methylidene-2-oxabicyclo[10.2.2]hexadec-4-ene-3,14-dione
| Internal ID | e6f25fc0-0243-4bfc-9e71-e68e37bafcc5 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1S,4Z,7S,12R)-7-hydroxy-5,13,13-trimethyl-9-methylidene-2-oxabicyclo[10.2.2]hexadec-4-ene-3,14-dione |
| SMILES (Canonical) | CC1=CC(=O)OC2CCC(CCC(=C)CC(C1)O)C(C2=O)(C)C |
| SMILES (Isomeric) | C/C/1=C/C(=O)O[C@H]2CC[C@@H](CCC(=C)C[C@@H](C1)O)C(C2=O)(C)C |
| InChI | InChI=1S/C19H28O4/c1-12-5-6-14-7-8-16(18(22)19(14,3)4)23-17(21)11-13(2)10-15(20)9-12/h11,14-16,20H,1,5-10H2,2-4H3/b13-11-/t14-,15+,16+/m1/s1 |
| InChI Key | NOWBYGTULDLXJZ-PLUDAVOASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H28O4 |
| Molecular Weight | 320.40 g/mol |
| Exact Mass | 320.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.34 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1S,4Z,7S,12R)-7-hydroxy-5,13,13-trimethyl-9-methylidene-2-oxabicyclo[10.2.2]hexadec-4-ene-3,14-dione](https://plantaedb.com/storage/docs/compounds/2023/07/2a5be720-2533-11ee-a5dc-4dd58626b8b1.jpg "2D Structure of (1S,4Z,7S,12R)-7-hydroxy-5,13,13-trimethyl-9-methylidene-2-oxabicyclo[10.2.2]hexadec-4-ene-3,14-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9724 | 97.24% |
| Caco-2 | + | 0.6638 | 66.38% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7450 | 74.50% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8537 | 85.37% |
| OATP1B3 inhibitior | + | 0.8811 | 88.11% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.8689 | 86.89% |
| P-glycoprotein inhibitior | - | 0.7629 | 76.29% |
| P-glycoprotein substrate | - | 0.7106 | 71.06% |
| CYP3A4 substrate | + | 0.6220 | 62.20% |
| CYP2C9 substrate | - | 0.7880 | 78.80% |
| CYP2D6 substrate | - | 0.8950 | 89.50% |
| CYP3A4 inhibition | - | 0.5737 | 57.37% |
| CYP2C9 inhibition | - | 0.8860 | 88.60% |
| CYP2C19 inhibition | - | 0.8215 | 82.15% |
| CYP2D6 inhibition | - | 0.9364 | 93.64% |
| CYP1A2 inhibition | - | 0.6968 | 69.68% |
| CYP2C8 inhibition | - | 0.8561 | 85.61% |
| CYP inhibitory promiscuity | - | 0.9785 | 97.85% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6887 | 68.87% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.8817 | 88.17% |
| Skin irritation | + | 0.6552 | 65.52% |
| Skin corrosion | - | 0.9216 | 92.16% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6606 | 66.06% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.6708 | 67.08% |
| skin sensitisation | - | 0.5858 | 58.58% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7947 | 79.47% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.4873 | 48.73% |
| Acute Oral Toxicity (c) | III | 0.7089 | 70.89% |
| Estrogen receptor binding | + | 0.6785 | 67.85% |
| Androgen receptor binding | - | 0.5204 | 52.04% |
| Thyroid receptor binding | + | 0.6008 | 60.08% |
| Glucocorticoid receptor binding | + | 0.8160 | 81.60% |
| Aromatase binding | - | 0.5416 | 54.16% |
| PPAR gamma | - | 0.6259 | 62.59% |
| Honey bee toxicity | - | 0.8942 | 89.42% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9909 | 99.09% |
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 | 95.58% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.81% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.11% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.09% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.42% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.26% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.09% | 96.43% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.76% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.34% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.31% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.11% | 93.04% |
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