3-[6-[(5-Amino-4-hydroxyoxan-2-yl)oxymethyl]-3,4-dihydroxy-5-methoxyoxan-2-yl]-5-chloro-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione
| Internal ID | 17f5192c-3185-40ce-b1e0-1b0b809a77ed |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles |
| IUPAC Name | 3-[6-[(5-amino-4-hydroxyoxan-2-yl)oxymethyl]-3,4-dihydroxy-5-methoxyoxan-2-yl]-5-chloro-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione |
| SMILES (Canonical) | CN1C(=O)C2=C3C4=C(C(=CC=C4)Cl)N(C3=C5C(=C2C1=O)C6=CC=CC=C6N5)C7C(C(C(C(O7)COC8CC(C(CO8)N)O)OC)O)O |
| SMILES (Isomeric) | CN1C(=O)C2=C3C4=C(C(=CC=C4)Cl)N(C3=C5C(=C2C1=O)C6=CC=CC=C6N5)C7C(C(C(C(O7)COC8CC(C(CO8)N)O)OC)O)O |
| InChI | InChI=1S/C33H33ClN4O9/c1-37-31(42)23-21-13-6-3-4-9-17(13)36-25(21)27-22(24(23)32(37)43)14-7-5-8-15(34)26(14)38(27)33-29(41)28(40)30(44-2)19(47-33)12-46-20-10-18(39)16(35)11-45-20/h3-9,16,18-20,28-30,33,36,39-41H,10-12,35H2,1-2H3 |
| InChI Key | GZGADZPEYFVGGH-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H33ClN4O9 |
| Molecular Weight | 665.10 g/mol |
| Exact Mass | 664.1936063 g/mol |
| Topological Polar Surface Area (TPSA) | 182.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 2.39 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| 3-[6-[(5-Amino-4-hydroxyoxan-2-yl)oxymethyl]-3,4-dihydroxy-5-methoxyoxan-2-yl]-5-chloro-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione |
![2D Structure of 3-[6-[(5-Amino-4-hydroxyoxan-2-yl)oxymethyl]-3,4-dihydroxy-5-methoxyoxan-2-yl]-5-chloro-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione](https://plantaedb.com/storage/docs/compounds/2023/11/bd580960-84dd-11ee-ac8c-9391cb42aba9.jpg "2D Structure of 3-[6-[(5-Amino-4-hydroxyoxan-2-yl)oxymethyl]-3,4-dihydroxy-5-methoxyoxan-2-yl]-5-chloro-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7714 | 77.14% |
| Caco-2 | - | 0.8468 | 84.68% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Nucleus | 0.4590 | 45.90% |
| OATP2B1 inhibitior | - | 0.5778 | 57.78% |
| OATP1B1 inhibitior | + | 0.8490 | 84.90% |
| OATP1B3 inhibitior | + | 0.9307 | 93.07% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9890 | 98.90% |
| P-glycoprotein inhibitior | + | 0.7252 | 72.52% |
| P-glycoprotein substrate | + | 0.7026 | 70.26% |
| CYP3A4 substrate | + | 0.7413 | 74.13% |
| CYP2C9 substrate | - | 0.8063 | 80.63% |
| CYP2D6 substrate | - | 0.8132 | 81.32% |
| CYP3A4 inhibition | + | 0.5780 | 57.80% |
| CYP2C9 inhibition | - | 0.6756 | 67.56% |
| CYP2C19 inhibition | - | 0.7035 | 70.35% |
| CYP2D6 inhibition | - | 0.7811 | 78.11% |
| CYP1A2 inhibition | - | 0.8713 | 87.13% |
| CYP2C8 inhibition | + | 0.7937 | 79.37% |
| CYP inhibitory promiscuity | - | 0.6359 | 63.59% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.4370 | 43.70% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.9464 | 94.64% |
| Skin irritation | - | 0.7858 | 78.58% |
| Skin corrosion | - | 0.9404 | 94.04% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4078 | 40.78% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8767 | 87.67% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.9677 | 96.77% |
| Acute Oral Toxicity (c) | III | 0.6055 | 60.55% |
| Estrogen receptor binding | + | 0.8258 | 82.58% |
| Androgen receptor binding | + | 0.6563 | 65.63% |
| Thyroid receptor binding | + | 0.6104 | 61.04% |
| Glucocorticoid receptor binding | + | 0.7298 | 72.98% |
| Aromatase binding | + | 0.6251 | 62.51% |
| PPAR gamma | + | 0.7263 | 72.63% |
| Honey bee toxicity | - | 0.7004 | 70.04% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8781 | 87.81% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.76% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.59% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 98.50% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.40% | 96.09% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 97.57% | 85.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.94% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.30% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.50% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.96% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.52% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.67% | 97.25% |
| CHEMBL2083 | P15090 | Fatty acid binding protein adipocyte | 91.46% | 95.71% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 91.09% | 96.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.22% | 96.77% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 88.18% | 80.71% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 87.81% | 97.00% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 87.78% | 97.78% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.73% | 89.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.28% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.74% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.86% | 95.93% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 85.58% | 88.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.43% | 86.92% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 84.57% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.36% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.75% | 96.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.98% | 93.99% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.96% | 100.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.61% | 96.67% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.69% | 96.47% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.19% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14489077 |
| LOTUS | LTS0172405 |
| wikiData | Q77562661 |