3'-epi-N-acetyl-holyrine A
| Internal ID | 1b563f2a-6c00-4d5d-b802-b57459eed24e |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles |
| IUPAC Name | N-[(2S,3R,4S,6R)-3-hydroxy-2-methyl-6-(12-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)oxan-4-yl]acetamide |
| SMILES (Canonical) | CC1C(C(CC(O1)N2C3=CC=CC=C3C4=C5C(=C6C7=CC=CC=C7NC6=C42)CNC5=O)NC(=O)C)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H](C[C@@H](O1)N2C3=CC=CC=C3C4=C5C(=C6C7=CC=CC=C7NC6=C42)CNC5=O)NC(=O)C)O |
| InChI | InChI=1S/C28H26N4O4/c1-13-27(34)19(30-14(2)33)11-21(36-13)32-20-10-6-4-8-16(20)23-24-17(12-29-28(24)35)22-15-7-3-5-9-18(15)31-25(22)26(23)32/h3-10,13,19,21,27,31,34H,11-12H2,1-2H3,(H,29,35)(H,30,33)/t13-,19-,21+,27-/m0/s1 |
| InChI Key | QOGRCYLUNKUCSL-NNQKRKOOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H26N4O4 |
| Molecular Weight | 482.50 g/mol |
| Exact Mass | 482.19540532 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.85 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| 3'-epi-N-acetyl-holyrine A |
| BDBM50547706 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6086 | 60.86% |
| Caco-2 | - | 0.8085 | 80.85% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.4154 | 41.54% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8623 | 86.23% |
| OATP1B3 inhibitior | + | 0.9368 | 93.68% |
| MATE1 inhibitior | - | 0.8009 | 80.09% |
| OCT2 inhibitior | - | 0.9206 | 92.06% |
| BSEP inhibitior | + | 0.9822 | 98.22% |
| P-glycoprotein inhibitior | + | 0.7864 | 78.64% |
| P-glycoprotein substrate | + | 0.7703 | 77.03% |
| CYP3A4 substrate | + | 0.6847 | 68.47% |
| CYP2C9 substrate | - | 0.8027 | 80.27% |
| CYP2D6 substrate | - | 0.8500 | 85.00% |
| CYP3A4 inhibition | - | 0.9189 | 91.89% |
| CYP2C9 inhibition | - | 0.6489 | 64.89% |
| CYP2C19 inhibition | - | 0.8227 | 82.27% |
| CYP2D6 inhibition | - | 0.9125 | 91.25% |
| CYP1A2 inhibition | - | 0.8957 | 89.57% |
| CYP2C8 inhibition | + | 0.6117 | 61.17% |
| CYP inhibitory promiscuity | - | 0.8475 | 84.75% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5951 | 59.51% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9868 | 98.68% |
| Skin irritation | - | 0.8057 | 80.57% |
| Skin corrosion | - | 0.9450 | 94.50% |
| Ames mutagenesis | + | 0.6636 | 66.36% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7483 | 74.83% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8975 | 89.75% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6558 | 65.58% |
| Acute Oral Toxicity (c) | III | 0.6044 | 60.44% |
| Estrogen receptor binding | + | 0.7226 | 72.26% |
| Androgen receptor binding | + | 0.6366 | 63.66% |
| Thyroid receptor binding | + | 0.5585 | 55.85% |
| Glucocorticoid receptor binding | + | 0.7199 | 71.99% |
| Aromatase binding | - | 0.5199 | 51.99% |
| PPAR gamma | + | 0.7475 | 74.75% |
| Honey bee toxicity | - | 0.8076 | 80.76% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | - | 0.5457 | 54.57% |
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 |
|---|---|---|---|---|
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 99.13% | 81.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.94% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 98.76% | 89.00% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 98.37% | 87.16% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.96% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.71% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.56% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.52% | 96.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 97.09% | 98.59% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 96.14% | 83.10% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.90% | 95.56% |
| CHEMBL4924 | Q9UK32 | Ribosomal protein S6 kinase alpha 6 | 93.49% | 80.00% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 93.06% | 80.71% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 93.03% | 85.11% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 91.62% | 96.39% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 91.39% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.17% | 99.23% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.03% | 93.99% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.78% | 90.08% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 89.95% | 80.96% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 89.95% | 95.64% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 89.52% | 85.30% |
| CHEMBL3788 | O00444 | Serine/threonine-protein kinase PLK4 | 89.23% | 83.65% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 88.76% | 98.03% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.60% | 91.49% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 88.29% | 96.00% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 87.06% | 88.00% |
| CHEMBL4630 | O14757 | Serine/threonine-protein kinase Chk1 | 87.06% | 97.03% |
| CHEMBL4578 | Q14680 | Maternal embryonic leucine zipper kinase | 86.57% | 81.58% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.01% | 90.00% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 85.83% | 95.52% |
| CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 83.64% | 89.23% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.62% | 88.56% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 83.60% | 80.00% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 83.54% | 91.79% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 83.53% | 97.00% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 82.81% | 92.67% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 82.58% | 96.47% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.10% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.07% | 97.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.44% | 98.75% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 81.17% | 89.44% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 80.31% | 97.56% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 80.23% | 91.38% |
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| PubChem | 146683947 |
| LOTUS | LTS0135477 |
| wikiData | Q105224889 |