CID 10481621
| Internal ID | ac9e8d92-aeff-473c-b3ea-daaf69b42cb7 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles |
| IUPAC Name | 3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-13-methyl-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-nonaene-12,14-dione |
| SMILES (Canonical) | CN1C(=O)C2=C3C4=CC=CC=C4NC3=C5C(=C2C1=O)C6=CC=CC=C6N5C7C(C(C(C(O7)CO)OC)O)O |
| SMILES (Isomeric) | CN1C(=O)C2=C3C4=CC=CC=C4NC3=C5C(=C2C1=O)C6=CC=CC=C6N5[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)OC)O)O |
| InChI | InChI=1S/C28H25N3O7/c1-30-26(35)19-17-12-7-3-5-9-14(12)29-21(17)22-18(20(19)27(30)36)13-8-4-6-10-15(13)31(22)28-24(34)23(33)25(37-2)16(11-32)38-28/h3-10,16,23-25,28-29,32-34H,11H2,1-2H3/t16-,23-,24-,25-,28-/m1/s1 |
| InChI Key | DCJDTHHXEQWNBO-KWHOMZPESA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C28H25N3O7 |
| Molecular Weight | 515.50 g/mol |
| Exact Mass | 515.16925015 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 2.28 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| SCHEMBL6730339 |
| DCJDTHHXEQWNBO-KWHOMZPESA-N |
| AT2433-B3 |
| BDBM50471650 |
| 6-methyl-12-(4-O-methyl-beta-D-glucopyranosyl)-12,13-dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7637 | 76.37% |
| Caco-2 | - | 0.7497 | 74.97% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.4988 | 49.88% |
| OATP2B1 inhibitior | - | 0.5749 | 57.49% |
| OATP1B1 inhibitior | + | 0.8350 | 83.50% |
| OATP1B3 inhibitior | + | 0.9369 | 93.69% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9309 | 93.09% |
| P-glycoprotein inhibitior | + | 0.7307 | 73.07% |
| P-glycoprotein substrate | - | 0.5769 | 57.69% |
| CYP3A4 substrate | + | 0.6678 | 66.78% |
| CYP2C9 substrate | - | 0.8016 | 80.16% |
| CYP2D6 substrate | - | 0.8349 | 83.49% |
| CYP3A4 inhibition | - | 0.7314 | 73.14% |
| CYP2C9 inhibition | - | 0.6166 | 61.66% |
| CYP2C19 inhibition | - | 0.7846 | 78.46% |
| CYP2D6 inhibition | - | 0.9162 | 91.62% |
| CYP1A2 inhibition | - | 0.8528 | 85.28% |
| CYP2C8 inhibition | + | 0.5472 | 54.72% |
| CYP inhibitory promiscuity | - | 0.7555 | 75.55% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5677 | 56.77% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9566 | 95.66% |
| Skin irritation | - | 0.8214 | 82.14% |
| Skin corrosion | - | 0.9474 | 94.74% |
| Ames mutagenesis | + | 0.6936 | 69.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5492 | 54.92% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.5396 | 53.96% |
| skin sensitisation | - | 0.9068 | 90.68% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.9371 | 93.71% |
| Acute Oral Toxicity (c) | III | 0.6834 | 68.34% |
| Estrogen receptor binding | + | 0.6756 | 67.56% |
| Androgen receptor binding | + | 0.6412 | 64.12% |
| Thyroid receptor binding | + | 0.5424 | 54.24% |
| Glucocorticoid receptor binding | + | 0.7724 | 77.24% |
| Aromatase binding | + | 0.6033 | 60.33% |
| PPAR gamma | + | 0.6432 | 64.32% |
| Honey bee toxicity | - | 0.7454 | 74.54% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | - | 0.6145 | 61.45% |
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 | 98.89% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.77% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.85% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.36% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.14% | 89.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 95.44% | 97.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 95.37% | 93.99% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.95% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.93% | 94.45% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.30% | 90.08% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 90.03% | 88.00% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 89.44% | 81.14% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.48% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.38% | 99.23% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.35% | 98.59% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.69% | 86.92% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 85.54% | 93.24% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 84.77% | 85.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.77% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.01% | 94.73% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 80.79% | 85.94% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.28% | 97.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10481621 |
| LOTUS | LTS0034432 |
| wikiData | Q75059466 |