methyl 4',9'-diacetyloxy-5'a-hydroxy-6',6',9'a-trimethyl-3-oxospiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,3a,4,5,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene]-3'-carboxylate
| Internal ID | 3cc8277f-a629-478c-a781-7179a5ac43a1 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | methyl 4',9'-diacetyloxy-5'a-hydroxy-6',6',9'a-trimethyl-3-oxospiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,3a,4,5,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene]-3'-carboxylate |
| SMILES (Canonical) | CC(=O)OC1CCC(C2(C1(C3CC4(C(C3C(C2)OC(=O)C)C(=O)OC)C5C(O5)OC4=O)C)O)(C)C |
| SMILES (Isomeric) | CC(=O)OC1CCC(C2(C1(C3CC4(C(C3C(C2)OC(=O)C)C(=O)OC)C5C(O5)OC4=O)C)O)(C)C |
| InChI | InChI=1S/C25H34O10/c1-11(26)32-14-10-25(30)22(3,4)8-7-15(33-12(2)27)23(25,5)13-9-24(17(16(13)14)19(28)31-6)18-20(34-18)35-21(24)29/h13-18,20,30H,7-10H2,1-6H3 |
| InChI Key | BCESHLQRCAWNOE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H34O10 |
| Molecular Weight | 494.50 g/mol |
| Exact Mass | 494.21519728 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.50 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of methyl 4',9'-diacetyloxy-5'a-hydroxy-6',6',9'a-trimethyl-3-oxospiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,3a,4,5,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene]-3'-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/47863e30-87db-11ee-9163-351f68821abe.jpg "2D Structure of methyl 4',9'-diacetyloxy-5'a-hydroxy-6',6',9'a-trimethyl-3-oxospiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,3a,4,5,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene]-3'-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9514 | 95.14% |
| Caco-2 | - | 0.6557 | 65.57% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7710 | 77.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8814 | 88.14% |
| OATP1B3 inhibitior | + | 0.8041 | 80.41% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6071 | 60.71% |
| BSEP inhibitior | + | 0.6493 | 64.93% |
| P-glycoprotein inhibitior | + | 0.6991 | 69.91% |
| P-glycoprotein substrate | - | 0.5206 | 52.06% |
| CYP3A4 substrate | + | 0.7208 | 72.08% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8595 | 85.95% |
| CYP3A4 inhibition | + | 0.5137 | 51.37% |
| CYP2C9 inhibition | - | 0.7823 | 78.23% |
| CYP2C19 inhibition | - | 0.8031 | 80.31% |
| CYP2D6 inhibition | - | 0.9429 | 94.29% |
| CYP1A2 inhibition | - | 0.8081 | 80.81% |
| CYP2C8 inhibition | - | 0.6682 | 66.82% |
| CYP inhibitory promiscuity | - | 0.9790 | 97.90% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5711 | 57.11% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.8674 | 86.74% |
| Skin irritation | - | 0.6226 | 62.26% |
| Skin corrosion | - | 0.8810 | 88.10% |
| Ames mutagenesis | - | 0.5370 | 53.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5530 | 55.30% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5674 | 56.74% |
| skin sensitisation | - | 0.8671 | 86.71% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.8494 | 84.94% |
| Acute Oral Toxicity (c) | I | 0.4224 | 42.24% |
| Estrogen receptor binding | + | 0.8744 | 87.44% |
| Androgen receptor binding | + | 0.7149 | 71.49% |
| Thyroid receptor binding | + | 0.6074 | 60.74% |
| Glucocorticoid receptor binding | + | 0.7263 | 72.63% |
| Aromatase binding | + | 0.6893 | 68.93% |
| PPAR gamma | + | 0.7586 | 75.86% |
| Honey bee toxicity | - | 0.6959 | 69.59% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9203 | 92.03% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.03% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.50% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.66% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.33% | 94.45% |
| CHEMBL4072 | P07858 | Cathepsin B | 89.29% | 93.67% |
| CHEMBL3837 | P07711 | Cathepsin L | 88.38% | 96.61% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 86.95% | 95.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.90% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.43% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.05% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.51% | 99.23% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.35% | 89.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.94% | 91.07% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.18% | 97.28% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.50% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.85% | 95.89% |
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 | 162850014 |
| LOTUS | LTS0151820 |
| wikiData | Q104923267 |