4-Amino-22,23-dihydroxy-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21(26),22,24,27-nonaene-16,18-dione
| Internal ID | c07b1a28-bb6c-4a0b-b10f-8b3a3f531818 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles |
| IUPAC Name | 4-amino-22,23-dihydroxy-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21(26),22,24,27-nonaene-16,18-dione |
| SMILES (Canonical) | CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=C(N2C7=C53)C=CC(=C8O)O)C(=O)NC6=O)N)OC |
| SMILES (Isomeric) | CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=C(N2C7=C53)C=CC(=C8O)O)C(=O)NC6=O)N)OC |
| InChI | InChI=1S/C27H22N4O6/c1-27-24(36-2)11(28)9-15(37-27)30-12-6-4-3-5-10(12)16-19-20(26(35)29-25(19)34)18-17-13(7-8-14(32)23(17)33)31(27)22(18)21(16)30/h3-8,11,15,24,32-33H,9,28H2,1-2H3,(H,29,34,35) |
| InChI Key | MPFXTYXHOXVKPU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H22N4O6 |
| Molecular Weight | 498.50 g/mol |
| Exact Mass | 498.15393443 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 3.14 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 4-Amino-22,23-dihydroxy-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21(26),22,24,27-nonaene-16,18-dione](https://plantaedb.com/storage/docs/compounds/2023/11/6815be50-86a5-11ee-8ae0-d3db68101bdd.jpg "2D Structure of 4-Amino-22,23-dihydroxy-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21(26),22,24,27-nonaene-16,18-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6190 | 61.90% |
| Caco-2 | - | 0.7846 | 78.46% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Nucleus | 0.5318 | 53.18% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8627 | 86.27% |
| OATP1B3 inhibitior | + | 0.9446 | 94.46% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.9067 | 90.67% |
| BSEP inhibitior | + | 0.7982 | 79.82% |
| P-glycoprotein inhibitior | + | 0.6104 | 61.04% |
| P-glycoprotein substrate | + | 0.7320 | 73.20% |
| CYP3A4 substrate | + | 0.7051 | 70.51% |
| CYP2C9 substrate | - | 0.7816 | 78.16% |
| CYP2D6 substrate | - | 0.8303 | 83.03% |
| CYP3A4 inhibition | - | 0.7677 | 76.77% |
| CYP2C9 inhibition | - | 0.8395 | 83.95% |
| CYP2C19 inhibition | - | 0.8495 | 84.95% |
| CYP2D6 inhibition | - | 0.9095 | 90.95% |
| CYP1A2 inhibition | - | 0.7978 | 79.78% |
| CYP2C8 inhibition | + | 0.7582 | 75.82% |
| CYP inhibitory promiscuity | - | 0.8797 | 87.97% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5334 | 53.34% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.9487 | 94.87% |
| Skin irritation | - | 0.8084 | 80.84% |
| Skin corrosion | - | 0.9395 | 93.95% |
| Ames mutagenesis | + | 0.6846 | 68.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4187 | 41.87% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.6284 | 62.84% |
| skin sensitisation | - | 0.8894 | 88.94% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7208 | 72.08% |
| Acute Oral Toxicity (c) | III | 0.6210 | 62.10% |
| Estrogen receptor binding | + | 0.8393 | 83.93% |
| Androgen receptor binding | + | 0.7299 | 72.99% |
| Thyroid receptor binding | - | 0.4885 | 48.85% |
| Glucocorticoid receptor binding | + | 0.8216 | 82.16% |
| Aromatase binding | + | 0.7052 | 70.52% |
| PPAR gamma | + | 0.8143 | 81.43% |
| Honey bee toxicity | - | 0.7372 | 73.72% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.6558 | 65.58% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.78% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.20% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.34% | 95.56% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 97.93% | 80.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.54% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.95% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.59% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.15% | 94.00% |
| CHEMBL4924 | Q9UK32 | Ribosomal protein S6 kinase alpha 6 | 94.25% | 80.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.08% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.00% | 89.00% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 92.80% | 83.10% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 92.67% | 85.11% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 92.38% | 91.96% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 91.52% | 81.14% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.02% | 93.99% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 90.99% | 98.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.37% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.00% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.95% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.85% | 99.23% |
| CHEMBL2801 | Q13557 | CaM kinase II delta | 89.25% | 84.49% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 89.07% | 88.00% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 88.81% | 88.81% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.64% | 93.03% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.38% | 92.88% |
| CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 88.17% | 89.23% |
| CHEMBL5408 | Q9UHD2 | Serine/threonine-protein kinase TBK1 | 87.69% | 90.48% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 86.32% | 96.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.11% | 97.79% |
| CHEMBL5314 | Q06418 | Tyrosine-protein kinase receptor TYRO3 | 85.96% | 96.00% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 85.27% | 82.86% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 85.21% | 91.79% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.04% | 90.00% |
| CHEMBL4237 | O75582 | Ribosomal protein S6 kinase alpha 5 | 84.02% | 91.00% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 83.77% | 97.63% |
| CHEMBL2803 | P43403 | Tyrosine-protein kinase ZAP-70 | 83.65% | 82.50% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 82.33% | 80.00% |
| CHEMBL4598 | Q13043 | Serine/threonine-protein kinase MST1 | 81.61% | 96.64% |
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 | 74349071 |
| LOTUS | LTS0066790 |
| wikiData | Q105169488 |