10,11,12,14-Tetrahydroxy-9,18,20,26-tetramethyl-1-azacyclohexacosa-3,5,7,15,17,19,21,23-octaen-2-one
| Internal ID | 8171b241-aae2-4bc5-9c15-101dbb17b60c |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | 10,11,12,14-tetrahydroxy-9,18,20,26-tetramethyl-1-azacyclohexacosa-3,5,7,15,17,19,21,23-octaen-2-one |
| SMILES (Canonical) | CC1CC=CC=CC(=CC(=CC=CC(CC(C(C(C(C=CC=CC=CC(=O)N1)C)O)O)O)O)C)C |
| SMILES (Isomeric) | CC1CC=CC=CC(=CC(=CC=CC(CC(C(C(C(C=CC=CC=CC(=O)N1)C)O)O)O)O)C)C |
| InChI | InChI=1S/C29H41NO5/c1-21-13-8-7-10-16-24(4)30-27(33)18-11-6-5-9-15-23(3)28(34)29(35)26(32)20-25(31)17-12-14-22(2)19-21/h5-15,17-19,23-26,28-29,31-32,34-35H,16,20H2,1-4H3,(H,30,33) |
| InChI Key | BZBHDMVIUBXEAS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H41NO5 |
| Molecular Weight | 483.60 g/mol |
| Exact Mass | 483.29847341 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.59 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9144 | 91.44% |
| Caco-2 | - | 0.7816 | 78.16% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4595 | 45.95% |
| OATP2B1 inhibitior | - | 0.7175 | 71.75% |
| OATP1B1 inhibitior | + | 0.8602 | 86.02% |
| OATP1B3 inhibitior | + | 0.9435 | 94.35% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9127 | 91.27% |
| P-glycoprotein inhibitior | - | 0.4353 | 43.53% |
| P-glycoprotein substrate | + | 0.5870 | 58.70% |
| CYP3A4 substrate | + | 0.6542 | 65.42% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8877 | 88.77% |
| CYP3A4 inhibition | - | 0.9407 | 94.07% |
| CYP2C9 inhibition | - | 0.9082 | 90.82% |
| CYP2C19 inhibition | - | 0.8923 | 89.23% |
| CYP2D6 inhibition | - | 0.9069 | 90.69% |
| CYP1A2 inhibition | - | 0.9054 | 90.54% |
| CYP2C8 inhibition | - | 0.6313 | 63.13% |
| CYP inhibitory promiscuity | - | 0.9689 | 96.89% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5979 | 59.79% |
| Eye corrosion | - | 0.9832 | 98.32% |
| Eye irritation | - | 0.9671 | 96.71% |
| Skin irritation | - | 0.7511 | 75.11% |
| Skin corrosion | - | 0.9351 | 93.51% |
| Ames mutagenesis | + | 0.5646 | 56.46% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8487 | 84.87% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.5853 | 58.53% |
| skin sensitisation | - | 0.8706 | 87.06% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7966 | 79.66% |
| Acute Oral Toxicity (c) | III | 0.4915 | 49.15% |
| Estrogen receptor binding | + | 0.6549 | 65.49% |
| Androgen receptor binding | - | 0.5645 | 56.45% |
| Thyroid receptor binding | + | 0.5860 | 58.60% |
| Glucocorticoid receptor binding | + | 0.5945 | 59.45% |
| Aromatase binding | - | 0.4841 | 48.41% |
| PPAR gamma | + | 0.5550 | 55.50% |
| Honey bee toxicity | - | 0.7859 | 78.59% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.8360 | 83.60% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.55% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.29% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.07% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.78% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.89% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.43% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.63% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.15% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.35% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.84% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.44% | 90.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.54% | 99.23% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.34% | 86.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.96% | 93.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.87% | 89.00% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 82.19% | 91.38% |
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 | 162814525 |
| LOTUS | LTS0009057 |
| wikiData | Q103817165 |