1-Hydroxy-14,14,21,21-tetramethyl-22-oxa-5,11,16-triazahexacyclo[13.11.0.03,11.05,9.017,26.018,23]hexacosa-8,12,15,17(26),18(23),19,24-heptaene-4,10-dione
| Internal ID | 1880207a-88dc-44e2-88d6-211c916c3d19 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans |
| IUPAC Name | 1-hydroxy-14,14,21,21-tetramethyl-22-oxa-5,11,16-triazahexacyclo[13.11.0.03,11.05,9.017,26.018,23]hexacosa-8,12,15,17(26),18(23),19,24-heptaene-4,10-dione |
| SMILES (Canonical) | CC1(C=CN2C(CC3(C1=NC4=C3C=CC5=C4C=CC(O5)(C)C)O)C(=O)N6CCC=C6C2=O)C |
| SMILES (Isomeric) | CC1(C=CN2C(CC3(C1=NC4=C3C=CC5=C4C=CC(O5)(C)C)O)C(=O)N6CCC=C6C2=O)C |
| InChI | InChI=1S/C26H27N3O4/c1-24(2)11-13-29-18(22(31)28-12-5-6-17(28)21(29)30)14-26(32)16-7-8-19-15(20(16)27-23(24)26)9-10-25(3,4)33-19/h6-11,13,18,32H,5,12,14H2,1-4H3 |
| InChI Key | KBFQQKDBYAQJJS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H27N3O4 |
| Molecular Weight | 445.50 g/mol |
| Exact Mass | 445.20015635 g/mol |
| Topological Polar Surface Area (TPSA) | 82.40 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 3.42 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 1-Hydroxy-14,14,21,21-tetramethyl-22-oxa-5,11,16-triazahexacyclo[13.11.0.03,11.05,9.017,26.018,23]hexacosa-8,12,15,17(26),18(23),19,24-heptaene-4,10-dione](https://plantaedb.com/storage/docs/compounds/2023/11/d4beaa70-8003-11ee-83f8-e1bddbefc2bd.jpg "2D Structure of 1-Hydroxy-14,14,21,21-tetramethyl-22-oxa-5,11,16-triazahexacyclo[13.11.0.03,11.05,9.017,26.018,23]hexacosa-8,12,15,17(26),18(23),19,24-heptaene-4,10-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9635 | 96.35% |
| Caco-2 | - | 0.6462 | 64.62% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8124 | 81.24% |
| OATP2B1 inhibitior | - | 0.7154 | 71.54% |
| OATP1B1 inhibitior | + | 0.8805 | 88.05% |
| OATP1B3 inhibitior | + | 0.9365 | 93.65% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6320 | 63.20% |
| BSEP inhibitior | + | 0.9585 | 95.85% |
| P-glycoprotein inhibitior | + | 0.8228 | 82.28% |
| P-glycoprotein substrate | + | 0.6537 | 65.37% |
| CYP3A4 substrate | + | 0.6734 | 67.34% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8683 | 86.83% |
| CYP3A4 inhibition | + | 0.6035 | 60.35% |
| CYP2C9 inhibition | - | 0.6040 | 60.40% |
| CYP2C19 inhibition | - | 0.5952 | 59.52% |
| CYP2D6 inhibition | - | 0.8456 | 84.56% |
| CYP1A2 inhibition | - | 0.6580 | 65.80% |
| CYP2C8 inhibition | + | 0.5664 | 56.64% |
| CYP inhibitory promiscuity | - | 0.7416 | 74.16% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5372 | 53.72% |
| Eye corrosion | - | 0.9833 | 98.33% |
| Eye irritation | - | 0.9505 | 95.05% |
| Skin irritation | - | 0.7811 | 78.11% |
| Skin corrosion | - | 0.9206 | 92.06% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6475 | 64.75% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8171 | 81.71% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.8110 | 81.10% |
| Acute Oral Toxicity (c) | III | 0.6254 | 62.54% |
| Estrogen receptor binding | + | 0.7419 | 74.19% |
| Androgen receptor binding | + | 0.7387 | 73.87% |
| Thyroid receptor binding | + | 0.6919 | 69.19% |
| Glucocorticoid receptor binding | + | 0.7544 | 75.44% |
| Aromatase binding | + | 0.6566 | 65.66% |
| PPAR gamma | + | 0.6934 | 69.34% |
| Honey bee toxicity | - | 0.8419 | 84.19% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8174 | 81.74% |
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 | 97.98% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.37% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.58% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.91% | 93.40% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.72% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.56% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.52% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.64% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.97% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.92% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.80% | 95.89% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.14% | 90.24% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.43% | 96.77% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.48% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.09% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.77% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.60% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163023971 |
| LOTUS | LTS0016908 |
| wikiData | Q104170095 |