(2R,3S,4R,6R,7R,14S)-2,3,9,20,23,27-hexahydroxy-6-methoxy-4-methyl-15-azaheptacyclo[14.12.0.02,7.03,14.08,13.017,26.019,24]octacosa-1(28),8(13),9,11,16,19,21,23,26-nonaene-5,18,25-trione
| Internal ID | daf2c082-b7f8-4210-a377-a12173cd410c |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | (2R,3S,4R,6R,7R,14S)-2,3,9,20,23,27-hexahydroxy-6-methoxy-4-methyl-15-azaheptacyclo[14.12.0.02,7.03,14.08,13.017,26.019,24]octacosa-1(28),8(13),9,11,16,19,21,23,26-nonaene-5,18,25-trione |
| SMILES (Canonical) | CC1C(=O)C(C2C3=C(C=CC=C3O)C4C1(C2(C5=CC(=C6C(=C5N4)C(=O)C7=C(C=CC(=C7C6=O)O)O)O)O)O)OC |
| SMILES (Isomeric) | C[C@H]1C(=O)[C@@H]([C@H]2C3=C(C=CC=C3O)[C@H]4[C@@]1([C@@]2(C5=CC(=C6C(=C5N4)C(=O)C7=C(C=CC(=C7C6=O)O)O)O)O)O)OC |
| InChI | InChI=1S/C29H23NO10/c1-9-23(35)26(40-2)21-16-10(4-3-5-12(16)31)27-28(9,38)29(21,39)11-8-15(34)19-20(22(11)30-27)25(37)18-14(33)7-6-13(32)17(18)24(19)36/h3-9,21,26-27,30-34,38-39H,1-2H3/t9-,21+,26+,27-,28-,29-/m0/s1 |
| InChI Key | DXAZISIKQHCJNJ-ZCRFVMIVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H23NO10 |
| Molecular Weight | 545.50 g/mol |
| Exact Mass | 545.13219593 g/mol |
| Topological Polar Surface Area (TPSA) | 194.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.70 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (2R,3S,4R,6R,7R,14S)-2,3,9,20,23,27-hexahydroxy-6-methoxy-4-methyl-15-azaheptacyclo[14.12.0.02,7.03,14.08,13.017,26.019,24]octacosa-1(28),8(13),9,11,16,19,21,23,26-nonaene-5,18,25-trione](https://plantaedb.com/storage/docs/compounds/2023/11/85cae140-86b4-11ee-8e49-31c9a608db6b.jpg "2D Structure of (2R,3S,4R,6R,7R,14S)-2,3,9,20,23,27-hexahydroxy-6-methoxy-4-methyl-15-azaheptacyclo[14.12.0.02,7.03,14.08,13.017,26.019,24]octacosa-1(28),8(13),9,11,16,19,21,23,26-nonaene-5,18,25-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8477 | 84.77% |
| Caco-2 | - | 0.8306 | 83.06% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4723 | 47.23% |
| OATP2B1 inhibitior | + | 0.5819 | 58.19% |
| OATP1B1 inhibitior | + | 0.8599 | 85.99% |
| OATP1B3 inhibitior | + | 0.9678 | 96.78% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9525 | 95.25% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.5303 | 53.03% |
| CYP3A4 substrate | + | 0.6862 | 68.62% |
| CYP2C9 substrate | - | 0.7972 | 79.72% |
| CYP2D6 substrate | - | 0.8176 | 81.76% |
| CYP3A4 inhibition | - | 0.7581 | 75.81% |
| CYP2C9 inhibition | - | 0.8182 | 81.82% |
| CYP2C19 inhibition | - | 0.7554 | 75.54% |
| CYP2D6 inhibition | - | 0.8463 | 84.63% |
| CYP1A2 inhibition | - | 0.6455 | 64.55% |
| CYP2C8 inhibition | + | 0.6467 | 64.67% |
| CYP inhibitory promiscuity | - | 0.7277 | 72.77% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6247 | 62.47% |
| Eye corrosion | - | 0.9938 | 99.38% |
| Eye irritation | - | 0.9080 | 90.80% |
| Skin irritation | - | 0.8439 | 84.39% |
| Skin corrosion | - | 0.9335 | 93.35% |
| Ames mutagenesis | + | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3919 | 39.19% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.9085 | 90.85% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.7137 | 71.37% |
| Acute Oral Toxicity (c) | III | 0.7044 | 70.44% |
| Estrogen receptor binding | + | 0.6993 | 69.93% |
| Androgen receptor binding | + | 0.8005 | 80.05% |
| Thyroid receptor binding | + | 0.5395 | 53.95% |
| Glucocorticoid receptor binding | + | 0.7373 | 73.73% |
| Aromatase binding | - | 0.5168 | 51.68% |
| PPAR gamma | + | 0.7258 | 72.58% |
| Honey bee toxicity | - | 0.7862 | 78.62% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.6387 | 63.87% |
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 | 97.99% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.24% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.79% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.64% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.28% | 94.75% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.08% | 96.38% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 93.05% | 93.03% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.67% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.90% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.96% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.88% | 93.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.62% | 99.23% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 84.32% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.99% | 94.73% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.72% | 92.88% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.20% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.06% | 94.00% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 81.67% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.07% | 98.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.86% | 96.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.72% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139588912 |
| LOTUS | LTS0185488 |
| wikiData | Q104990900 |