3',4-Dihydroxy-6'-methyl-10-(2-oxopropyl)spiro[12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6-triene-17,2'-oxane]-2,4',9,13-tetrone
| Internal ID | 4cb2c666-8cb5-4303-82d7-badca93a7fd3 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | 3',4-dihydroxy-6'-methyl-10-(2-oxopropyl)spiro[12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6-triene-17,2'-oxane]-2,4',9,13-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H22O10/c1-9(24)8-22-18(17(28)16-11(19(22)29)4-3-5-12(16)25)23(20(30)13(26)6-10(2)32-23)33-14-7-15(27)31-21(14)22/h3-5,10,14,18,20-21,25,30H,6-8H2,1-2H3 |
| InChI Key | RPIPYUHNHLVRBX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H22O10 |
| Molecular Weight | 458.40 g/mol |
| Exact Mass | 458.12129689 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | 0.50 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 3',4-Dihydroxy-6'-methyl-10-(2-oxopropyl)spiro[12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6-triene-17,2'-oxane]-2,4',9,13-tetrone](https://plantaedb.com/storage/docs/compounds/2023/11/40c09980-8825-11ee-b99c-af11be11a26b.jpg "2D Structure of 3',4-Dihydroxy-6'-methyl-10-(2-oxopropyl)spiro[12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6-triene-17,2'-oxane]-2,4',9,13-tetrone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9502 | 95.02% |
| Caco-2 | - | 0.7479 | 74.79% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8457 | 84.57% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8511 | 85.11% |
| OATP1B3 inhibitior | + | 0.8103 | 81.03% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.5914 | 59.14% |
| P-glycoprotein inhibitior | - | 0.4530 | 45.30% |
| P-glycoprotein substrate | + | 0.6316 | 63.16% |
| CYP3A4 substrate | + | 0.6835 | 68.35% |
| CYP2C9 substrate | - | 0.5933 | 59.33% |
| CYP2D6 substrate | - | 0.8676 | 86.76% |
| CYP3A4 inhibition | - | 0.8751 | 87.51% |
| CYP2C9 inhibition | - | 0.7090 | 70.90% |
| CYP2C19 inhibition | - | 0.8209 | 82.09% |
| CYP2D6 inhibition | - | 0.9539 | 95.39% |
| CYP1A2 inhibition | - | 0.8071 | 80.71% |
| CYP2C8 inhibition | + | 0.4624 | 46.24% |
| CYP inhibitory promiscuity | - | 0.9086 | 90.86% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5219 | 52.19% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.9122 | 91.22% |
| Skin irritation | - | 0.7170 | 71.70% |
| Skin corrosion | - | 0.8968 | 89.68% |
| Ames mutagenesis | + | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8056 | 80.56% |
| Micronuclear | + | 0.5459 | 54.59% |
| Hepatotoxicity | - | 0.5208 | 52.08% |
| skin sensitisation | - | 0.7783 | 77.83% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.7119 | 71.19% |
| Acute Oral Toxicity (c) | III | 0.4089 | 40.89% |
| Estrogen receptor binding | + | 0.6499 | 64.99% |
| Androgen receptor binding | + | 0.7366 | 73.66% |
| Thyroid receptor binding | - | 0.6473 | 64.73% |
| Glucocorticoid receptor binding | + | 0.7167 | 71.67% |
| Aromatase binding | + | 0.5455 | 54.55% |
| PPAR gamma | + | 0.5830 | 58.30% |
| Honey bee toxicity | - | 0.8451 | 84.51% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5949 | 59.49% |
| Fish aquatic toxicity | + | 0.9658 | 96.58% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.07% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.71% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.68% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.99% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.91% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.29% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.78% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.33% | 86.33% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.59% | 98.03% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.57% | 97.79% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.47% | 94.80% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.42% | 94.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.35% | 93.03% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.75% | 85.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.51% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.99% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.19% | 100.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.14% | 96.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.10% | 97.25% |
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 | 78074434 |
| LOTUS | LTS0142826 |
| wikiData | Q104196829 |