1,8-Dihydroxy-9-methoxy-14,14,21,21-tetramethyl-22-oxa-5,11,16-triazahexacyclo[13.11.0.03,11.05,9.017,26.018,23]hexacosa-12,15,17(26),18(23),19,24-hexaene-4,10-dione
| Internal ID | ce169503-9449-4c85-afd8-8b2529a59dda |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans |
| IUPAC Name | 1,8-dihydroxy-9-methoxy-14,14,21,21-tetramethyl-22-oxa-5,11,16-triazahexacyclo[13.11.0.03,11.05,9.017,26.018,23]hexacosa-12,15,17(26),18(23),19,24-hexaene-4,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H31N3O6/c1-24(2)11-13-29-17(21(32)30-12-9-19(31)27(30,35-5)23(29)33)14-26(34)16-6-7-18-15(20(16)28-22(24)26)8-10-25(3,4)36-18/h6-8,10-11,13,17,19,31,34H,9,12,14H2,1-5H3 |
| InChI Key | SHFRGAMTKGGHOB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H31N3O6 |
| Molecular Weight | 493.60 g/mol |
| Exact Mass | 493.22128572 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 2.23 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 1,8-Dihydroxy-9-methoxy-14,14,21,21-tetramethyl-22-oxa-5,11,16-triazahexacyclo[13.11.0.03,11.05,9.017,26.018,23]hexacosa-12,15,17(26),18(23),19,24-hexaene-4,10-dione](https://plantaedb.com/storage/docs/compounds/2023/11/9621bdf0-8634-11ee-8489-c17efa5843c9.jpg "2D Structure of 1,8-Dihydroxy-9-methoxy-14,14,21,21-tetramethyl-22-oxa-5,11,16-triazahexacyclo[13.11.0.03,11.05,9.017,26.018,23]hexacosa-12,15,17(26),18(23),19,24-hexaene-4,10-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8418 | 84.18% |
| Caco-2 | - | 0.6362 | 63.62% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7430 | 74.30% |
| OATP2B1 inhibitior | - | 0.5697 | 56.97% |
| OATP1B1 inhibitior | + | 0.8669 | 86.69% |
| OATP1B3 inhibitior | + | 0.9266 | 92.66% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9458 | 94.58% |
| P-glycoprotein inhibitior | + | 0.7726 | 77.26% |
| P-glycoprotein substrate | + | 0.6795 | 67.95% |
| CYP3A4 substrate | + | 0.7119 | 71.19% |
| CYP2C9 substrate | - | 0.7968 | 79.68% |
| CYP2D6 substrate | - | 0.8301 | 83.01% |
| CYP3A4 inhibition | - | 0.6748 | 67.48% |
| CYP2C9 inhibition | - | 0.7153 | 71.53% |
| CYP2C19 inhibition | - | 0.6787 | 67.87% |
| CYP2D6 inhibition | - | 0.8480 | 84.80% |
| CYP1A2 inhibition | - | 0.8035 | 80.35% |
| CYP2C8 inhibition | + | 0.5631 | 56.31% |
| CYP inhibitory promiscuity | - | 0.8326 | 83.26% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5094 | 50.94% |
| Eye corrosion | - | 0.9853 | 98.53% |
| Eye irritation | - | 0.9420 | 94.20% |
| Skin irritation | - | 0.7752 | 77.52% |
| Skin corrosion | - | 0.9289 | 92.89% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3899 | 38.99% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.5092 | 50.92% |
| skin sensitisation | - | 0.8419 | 84.19% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.7270 | 72.70% |
| Acute Oral Toxicity (c) | III | 0.5922 | 59.22% |
| Estrogen receptor binding | + | 0.8231 | 82.31% |
| Androgen receptor binding | + | 0.7473 | 74.73% |
| Thyroid receptor binding | + | 0.6853 | 68.53% |
| Glucocorticoid receptor binding | + | 0.7119 | 71.19% |
| Aromatase binding | + | 0.6741 | 67.41% |
| PPAR gamma | + | 0.6464 | 64.64% |
| Honey bee toxicity | - | 0.8024 | 80.24% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.7456 | 74.56% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.57% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.48% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.85% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.25% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.90% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.66% | 93.40% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.19% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.82% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.58% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.23% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.13% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.66% | 91.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.93% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.86% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.59% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.64% | 100.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.76% | 94.80% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.76% | 82.69% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.65% | 95.71% |
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 | 163069062 |
| LOTUS | LTS0197291 |
| wikiData | Q104197297 |