(8-Acetyloxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecane-5,3'-oxane]-3-yl) acetate
| Internal ID | e08f523f-07d9-412a-ab4d-471090ff2a20 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | (8-acetyloxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecane-5,3'-oxane]-3-yl) acetate |
| SMILES (Canonical) | CC1C23C(=O)OC4(C(C5(O2)C(=C)C6(CCC(=O)OC6(C)C)CC(C5(C3(C4=C)C(=O)O1)C)OC(=O)C)OC(=O)C)C |
| SMILES (Isomeric) | CC1C23C(=O)OC4(C(C5(O2)C(=C)C6(CCC(=O)OC6(C)C)CC(C5(C3(C4=C)C(=O)O1)C)OC(=O)C)OC(=O)C)C |
| InChI | InChI=1S/C29H34O11/c1-13-24(8)20(37-17(5)31)28-14(2)26(11-10-19(32)38-23(26,6)7)12-18(36-16(4)30)25(28,9)27(13)21(33)35-15(3)29(27,40-28)22(34)39-24/h15,18,20H,1-2,10-12H2,3-9H3 |
| InChI Key | UDKVZXSAHWTGCN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H34O11 |
| Molecular Weight | 558.60 g/mol |
| Exact Mass | 558.21011190 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 2.24 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (8-Acetyloxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecane-5,3'-oxane]-3-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/418305f0-85af-11ee-aabb-39976d1c30c6.jpg "2D Structure of (8-Acetyloxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecane-5,3'-oxane]-3-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9786 | 97.86% |
| Caco-2 | - | 0.7500 | 75.00% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7543 | 75.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8395 | 83.95% |
| OATP1B3 inhibitior | - | 0.2764 | 27.64% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.6458 | 64.58% |
| P-glycoprotein inhibitior | + | 0.7671 | 76.71% |
| P-glycoprotein substrate | - | 0.6322 | 63.22% |
| CYP3A4 substrate | + | 0.6897 | 68.97% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8597 | 85.97% |
| CYP3A4 inhibition | + | 0.5163 | 51.63% |
| CYP2C9 inhibition | - | 0.8707 | 87.07% |
| CYP2C19 inhibition | - | 0.8029 | 80.29% |
| CYP2D6 inhibition | - | 0.9249 | 92.49% |
| CYP1A2 inhibition | - | 0.6918 | 69.18% |
| CYP2C8 inhibition | - | 0.5839 | 58.39% |
| CYP inhibitory promiscuity | - | 0.8396 | 83.96% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5334 | 53.34% |
| Eye corrosion | - | 0.9824 | 98.24% |
| Eye irritation | - | 0.8608 | 86.08% |
| Skin irritation | - | 0.5961 | 59.61% |
| Skin corrosion | - | 0.8290 | 82.90% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6289 | 62.89% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.7143 | 71.43% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.6526 | 65.26% |
| Acute Oral Toxicity (c) | III | 0.5113 | 51.13% |
| Estrogen receptor binding | + | 0.7248 | 72.48% |
| Androgen receptor binding | + | 0.7640 | 76.40% |
| Thyroid receptor binding | + | 0.6209 | 62.09% |
| Glucocorticoid receptor binding | + | 0.6685 | 66.85% |
| Aromatase binding | + | 0.7030 | 70.30% |
| PPAR gamma | + | 0.6916 | 69.16% |
| Honey bee toxicity | - | 0.7075 | 70.75% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9876 | 98.76% |
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 | 96.88% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.45% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.39% | 96.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 90.04% | 89.05% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.27% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.07% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.89% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.41% | 89.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 85.73% | 85.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.59% | 97.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.37% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.32% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.26% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.97% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.61% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 76416087 |
| LOTUS | LTS0264510 |
| wikiData | Q104198091 |