(8-Hydroxy-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'-pyran]-3-yl) acetate
| Internal ID | 573d181a-a473-4c3a-9d1f-93b4a921f21e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | (8-hydroxy-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'-pyran]-3-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H30O10/c1-12-22(7)18(30)26-13(2)24(10-9-17(29)35-21(24,5)6)11-16(34-15(4)28)23(26,8)25(12)19(31)33-14(3)27(25,37-26)20(32)36-22/h9-10,14,16,18,30H,1-2,11H2,3-8H3 |
| InChI Key | XBEHMUKXQBIBCH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H30O10 |
| Molecular Weight | 514.50 g/mol |
| Exact Mass | 514.18389715 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 1.45 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (8-Hydroxy-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'-pyran]-3-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/5f4c6fb0-8759-11ee-9e32-cdb34b436f8e.jpg "2D Structure of (8-Hydroxy-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'-pyran]-3-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9774 | 97.74% |
| Caco-2 | - | 0.7626 | 76.26% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7033 | 70.33% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8557 | 85.57% |
| OATP1B3 inhibitior | - | 0.2791 | 27.91% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5320 | 53.20% |
| P-glycoprotein inhibitior | + | 0.6851 | 68.51% |
| P-glycoprotein substrate | - | 0.5739 | 57.39% |
| CYP3A4 substrate | + | 0.6918 | 69.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8818 | 88.18% |
| CYP3A4 inhibition | + | 0.6087 | 60.87% |
| CYP2C9 inhibition | - | 0.8994 | 89.94% |
| CYP2C19 inhibition | - | 0.8370 | 83.70% |
| CYP2D6 inhibition | - | 0.9376 | 93.76% |
| CYP1A2 inhibition | - | 0.8613 | 86.13% |
| CYP2C8 inhibition | - | 0.5791 | 57.91% |
| CYP inhibitory promiscuity | - | 0.8753 | 87.53% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4667 | 46.67% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | - | 0.8900 | 89.00% |
| Skin irritation | - | 0.6054 | 60.54% |
| Skin corrosion | - | 0.8705 | 87.05% |
| Ames mutagenesis | + | 0.5246 | 52.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7400 | 74.00% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.6074 | 60.74% |
| skin sensitisation | - | 0.6538 | 65.38% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5436 | 54.36% |
| Acute Oral Toxicity (c) | III | 0.4511 | 45.11% |
| Estrogen receptor binding | + | 0.6729 | 67.29% |
| Androgen receptor binding | + | 0.7673 | 76.73% |
| Thyroid receptor binding | + | 0.6383 | 63.83% |
| Glucocorticoid receptor binding | + | 0.6427 | 64.27% |
| Aromatase binding | + | 0.6422 | 64.22% |
| PPAR gamma | + | 0.6486 | 64.86% |
| Honey bee toxicity | - | 0.7173 | 71.73% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6174 | 61.74% |
| Fish aquatic toxicity | + | 0.9728 | 97.28% |
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 | 97.38% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.72% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.55% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.52% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.81% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.77% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.72% | 94.80% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.68% | 97.14% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 84.21% | 85.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.79% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.78% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.09% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.77% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.19% | 98.95% |
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 | 162816215 |
| LOTUS | LTS0196610 |
| wikiData | Q105324347 |