(3-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]-8-yl) acetate
| Internal ID | f4aa5097-d46b-4a91-8c41-b680eafc3397 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | (3-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]-8-yl) acetate |
| SMILES (Canonical) | CC1C23C(=O)OC4(C(C5(O2)C(=C)C6(CC(C5(C3(C4=C)C(=O)O1)C)O)C=CC(=O)OC6(C)C)OC(=O)C)C |
| SMILES (Isomeric) | CC1C23C(=O)OC4(C(C5(O2)C(=C)C6(CC(C5(C3(C4=C)C(=O)O1)C)O)C=CC(=O)OC6(C)C)OC(=O)C)C |
| InChI | InChI=1S/C27H30O10/c1-12-22(7)18(34-15(4)28)26-13(2)24(10-9-17(30)35-21(24,5)6)11-16(29)23(26,8)25(12)19(31)33-14(3)27(25,37-26)20(32)36-22/h9-10,14,16,18,29H,1-2,11H2,3-8H3 |
| InChI Key | RPVGSSWTJOSAQC-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 |
| ACon0_000621 |
| TN12777 |
![2D Structure of (3-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]-8-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/265c6660-8544-11ee-ad5e-3bc46f484e8f.jpg "2D Structure of (3-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]-8-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9841 | 98.41% |
| Caco-2 | - | 0.7486 | 74.86% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6661 | 66.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8517 | 85.17% |
| OATP1B3 inhibitior | + | 0.8387 | 83.87% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7681 | 76.81% |
| P-glycoprotein inhibitior | + | 0.6706 | 67.06% |
| P-glycoprotein substrate | - | 0.5468 | 54.68% |
| CYP3A4 substrate | + | 0.6897 | 68.97% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8818 | 88.18% |
| CYP3A4 inhibition | + | 0.5945 | 59.45% |
| CYP2C9 inhibition | - | 0.9288 | 92.88% |
| CYP2C19 inhibition | - | 0.8643 | 86.43% |
| CYP2D6 inhibition | - | 0.9186 | 91.86% |
| CYP1A2 inhibition | - | 0.9117 | 91.17% |
| CYP2C8 inhibition | - | 0.6191 | 61.91% |
| CYP inhibitory promiscuity | - | 0.9057 | 90.57% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4602 | 46.02% |
| Eye corrosion | - | 0.9822 | 98.22% |
| Eye irritation | - | 0.8924 | 89.24% |
| Skin irritation | - | 0.6066 | 60.66% |
| Skin corrosion | - | 0.8869 | 88.69% |
| Ames mutagenesis | + | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7367 | 73.67% |
| Micronuclear | - | 0.5741 | 57.41% |
| Hepatotoxicity | + | 0.5357 | 53.57% |
| skin sensitisation | - | 0.6641 | 66.41% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.6675 | 66.75% |
| Acute Oral Toxicity (c) | III | 0.4318 | 43.18% |
| Estrogen receptor binding | + | 0.6951 | 69.51% |
| Androgen receptor binding | + | 0.7686 | 76.86% |
| Thyroid receptor binding | + | 0.6172 | 61.72% |
| Glucocorticoid receptor binding | + | 0.6143 | 61.43% |
| Aromatase binding | + | 0.6425 | 64.25% |
| PPAR gamma | + | 0.6153 | 61.53% |
| Honey bee toxicity | - | 0.7204 | 72.04% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5350 | 53.50% |
| Fish aquatic toxicity | + | 0.9595 | 95.95% |
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 | 95.85% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.80% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.60% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.35% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.66% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.39% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.62% | 96.09% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 84.29% | 85.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.78% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.64% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.55% | 85.14% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.71% | 94.80% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.97% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.68% | 94.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.04% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 24066835 |
| LOTUS | LTS0035605 |
| wikiData | Q104196837 |