(1S,3S,12Z)-1-hydroxy-14,14,21,21-tetramethyl-16-oxido-22-oxa-5,11-diaza-16-azoniahexacyclo[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 | ac85b48d-81e7-4a76-b5fa-3de23e99b566 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans |
| IUPAC Name | (1S,3S,12Z)-1-hydroxy-14,14,21,21-tetramethyl-16-oxido-22-oxa-5,11-diaza-16-azoniahexacyclo[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=[N+](C4=C3C=CC5=C4C=CC(O5)(C)C)[O-])O)C(=O)N6CCC=C6C2=O)C |
| SMILES (Isomeric) | CC1(/C=C\N2[C@@H](C[C@]3(C1=[N+](C4=C3C=CC5=C4C=CC(O5)(C)C)[O-])O)C(=O)N6CCC=C6C2=O)C |
| InChI | InChI=1S/C26H27N3O5/c1-24(2)11-13-28-18(22(31)27-12-5-6-17(27)21(28)30)14-26(32)16-7-8-19-15(9-10-25(3,4)34-19)20(16)29(33)23(24)26/h6-11,13,18,32H,5,12,14H2,1-4H3/b13-11-/t18-,26-/m0/s1 |
| InChI Key | WNCZDOBANLPQAP-KEKBPSKSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H27N3O5 |
| Molecular Weight | 461.50 g/mol |
| Exact Mass | 461.19507097 g/mol |
| Topological Polar Surface Area (TPSA) | 98.80 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.93 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1S,3S,12Z)-1-hydroxy-14,14,21,21-tetramethyl-16-oxido-22-oxa-5,11-diaza-16-azoniahexacyclo[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/2023/11/86380980-7f79-11ee-86ad-71a77cfb6b3a.jpg "2D Structure of (1S,3S,12Z)-1-hydroxy-14,14,21,21-tetramethyl-16-oxido-22-oxa-5,11-diaza-16-azoniahexacyclo[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 | + | 0.9112 | 91.12% |
| Caco-2 | - | 0.6445 | 64.45% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6830 | 68.30% |
| OATP2B1 inhibitior | - | 0.7167 | 71.67% |
| OATP1B1 inhibitior | + | 0.8654 | 86.54% |
| OATP1B3 inhibitior | + | 0.9339 | 93.39% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9374 | 93.74% |
| P-glycoprotein inhibitior | + | 0.7412 | 74.12% |
| P-glycoprotein substrate | + | 0.6675 | 66.75% |
| CYP3A4 substrate | + | 0.6772 | 67.72% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8686 | 86.86% |
| CYP3A4 inhibition | - | 0.5705 | 57.05% |
| CYP2C9 inhibition | - | 0.6740 | 67.40% |
| CYP2C19 inhibition | - | 0.6053 | 60.53% |
| CYP2D6 inhibition | - | 0.8538 | 85.38% |
| CYP1A2 inhibition | - | 0.7044 | 70.44% |
| CYP2C8 inhibition | + | 0.5579 | 55.79% |
| CYP inhibitory promiscuity | - | 0.8341 | 83.41% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.4546 | 45.46% |
| Eye corrosion | - | 0.9792 | 97.92% |
| Eye irritation | - | 0.9390 | 93.90% |
| Skin irritation | - | 0.7652 | 76.52% |
| Skin corrosion | - | 0.9162 | 91.62% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3635 | 36.35% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8231 | 82.31% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.6549 | 65.49% |
| Acute Oral Toxicity (c) | III | 0.6081 | 60.81% |
| Estrogen receptor binding | + | 0.7035 | 70.35% |
| Androgen receptor binding | + | 0.7046 | 70.46% |
| Thyroid receptor binding | + | 0.6914 | 69.14% |
| Glucocorticoid receptor binding | + | 0.7630 | 76.30% |
| Aromatase binding | + | 0.6998 | 69.98% |
| PPAR gamma | + | 0.6784 | 67.84% |
| Honey bee toxicity | - | 0.8329 | 83.29% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.8799 | 87.99% |
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 | 96.77% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.23% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.12% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.22% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.82% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.45% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.22% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.59% | 93.40% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.62% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.94% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.75% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.15% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.82% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.74% | 89.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.30% | 90.93% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.17% | 100.00% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 81.12% | 91.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.23% | 90.71% |
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 | 163193714 |
| LOTUS | LTS0074047 |
| wikiData | Q105308994 |