2,13,14-Trihydroxy-11-(1-hydroxyethyl)-10-methyl-21,26-diazapentacyclo[23.2.1.05,16.07,15.08,12]octacosa-1,3,18-triene-20,27,28-trione
| Internal ID | 93f5dffa-0c26-4daa-853f-bfce370d7b35 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | 2,13,14-trihydroxy-11-(1-hydroxyethyl)-10-methyl-21,26-diazapentacyclo[23.2.1.05,16.07,15.08,12]octacosa-1,3,18-triene-20,27,28-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H40N2O7/c1-13-11-17-18-12-15-8-9-20(33)25-26(35)19(31-29(25)38)6-4-10-30-21(34)7-3-5-16(15)23(18)27(36)28(37)24(17)22(13)14(2)32/h3,7-9,13-19,22-24,27-28,32-33,36-37H,4-6,10-12H2,1-2H3,(H,30,34)(H,31,38) |
| InChI Key | RGIYQRIEWZMVCW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H40N2O7 |
| Molecular Weight | 528.60 g/mol |
| Exact Mass | 528.28355162 g/mol |
| Topological Polar Surface Area (TPSA) | 156.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.15 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 2,13,14-Trihydroxy-11-(1-hydroxyethyl)-10-methyl-21,26-diazapentacyclo[23.2.1.05,16.07,15.08,12]octacosa-1,3,18-triene-20,27,28-trione](https://plantaedb.com/storage/docs/compounds/2023/11/0ee7df30-85f5-11ee-a654-ed8dd56f12e1.jpg "2D Structure of 2,13,14-Trihydroxy-11-(1-hydroxyethyl)-10-methyl-21,26-diazapentacyclo[23.2.1.05,16.07,15.08,12]octacosa-1,3,18-triene-20,27,28-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9273 | 92.73% |
| Caco-2 | - | 0.8910 | 89.10% |
| Blood Brain Barrier | - | 0.7379 | 73.79% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8050 | 80.50% |
| OATP2B1 inhibitior | - | 0.7242 | 72.42% |
| OATP1B1 inhibitior | + | 0.8542 | 85.42% |
| OATP1B3 inhibitior | + | 0.9353 | 93.53% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8395 | 83.95% |
| BSEP inhibitior | - | 0.8220 | 82.20% |
| P-glycoprotein inhibitior | - | 0.5385 | 53.85% |
| P-glycoprotein substrate | + | 0.6865 | 68.65% |
| CYP3A4 substrate | + | 0.6745 | 67.45% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8863 | 88.63% |
| CYP3A4 inhibition | - | 0.9904 | 99.04% |
| CYP2C9 inhibition | - | 0.8760 | 87.60% |
| CYP2C19 inhibition | - | 0.9042 | 90.42% |
| CYP2D6 inhibition | - | 0.9245 | 92.45% |
| CYP1A2 inhibition | - | 0.8571 | 85.71% |
| CYP2C8 inhibition | - | 0.5879 | 58.79% |
| CYP inhibitory promiscuity | - | 0.9543 | 95.43% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5630 | 56.30% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | - | 0.9594 | 95.94% |
| Skin irritation | - | 0.7424 | 74.24% |
| Skin corrosion | - | 0.9280 | 92.80% |
| Ames mutagenesis | - | 0.6070 | 60.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5129 | 51.29% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8491 | 84.91% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.8432 | 84.32% |
| Acute Oral Toxicity (c) | III | 0.5692 | 56.92% |
| Estrogen receptor binding | + | 0.7062 | 70.62% |
| Androgen receptor binding | + | 0.7617 | 76.17% |
| Thyroid receptor binding | - | 0.5384 | 53.84% |
| Glucocorticoid receptor binding | - | 0.4860 | 48.60% |
| Aromatase binding | - | 0.4922 | 49.22% |
| PPAR gamma | + | 0.5902 | 59.02% |
| Honey bee toxicity | - | 0.8162 | 81.62% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.6852 | 68.52% |
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 | 98.62% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.16% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.93% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.47% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.45% | 94.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 94.46% | 93.03% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 94.22% | 92.88% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.01% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.68% | 90.08% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 92.40% | 96.21% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.64% | 85.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.15% | 96.77% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.65% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.93% | 100.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 88.79% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.45% | 95.93% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 87.99% | 91.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.73% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.14% | 82.69% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.91% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.25% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.40% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.18% | 98.75% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 81.85% | 91.76% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.48% | 88.56% |
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 | 162947806 |
| LOTUS | LTS0227271 |
| wikiData | Q104196570 |