(1'S,2'R,3'R,4'R,5'R)-decilorene B
| Internal ID | 832bd558-8a08-4ce0-8275-e63952f41b11 |
| Taxonomy | Benzenoids > Naphthacenes > Tetracenequinones |
| IUPAC Name | (1R,21S,22R,23S,24R)-23-(dimethylamino)-15,22,24-trihydroxy-1,11-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5(18),7(16),8,10,12,14-octaene-6,17-dione |
| SMILES (Canonical) | CC1=CC2=CC3=C(C(=C2C=C1)O)C(=O)C4=C(C3=O)C=CC5=C4OC6C(C(C(C5(O6)C)O)N(C)C)O |
| SMILES (Isomeric) | CC1=CC2=CC3=C(C(=C2C=C1)O)C(=O)C4=C(C3=O)C=CC5=C4O[C@@H]6[C@@H]([C@H]([C@H]([C@@]5(O6)C)O)N(C)C)O |
| InChI | InChI=1S/C27H25NO7/c1-11-5-6-13-12(9-11)10-15-17(21(13)30)22(31)18-14(20(15)29)7-8-16-24(18)34-26-23(32)19(28(3)4)25(33)27(16,2)35-26/h5-10,19,23,25-26,30,32-33H,1-4H3/t19-,23-,25-,26+,27-/m1/s1 |
| InChI Key | XLECZCSIGXLRMK-GQTURSPNSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H25NO7 |
| Molecular Weight | 475.50 g/mol |
| Exact Mass | 475.16310214 g/mol |
| Topological Polar Surface Area (TPSA) | 117.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.25 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5379 | 53.79% |
| Caco-2 | - | 0.6375 | 63.75% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4328 | 43.28% |
| OATP2B1 inhibitior | - | 0.8519 | 85.19% |
| OATP1B1 inhibitior | + | 0.8402 | 84.02% |
| OATP1B3 inhibitior | + | 0.9272 | 92.72% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8890 | 88.90% |
| P-glycoprotein inhibitior | + | 0.6823 | 68.23% |
| P-glycoprotein substrate | + | 0.6953 | 69.53% |
| CYP3A4 substrate | + | 0.6966 | 69.66% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7503 | 75.03% |
| CYP3A4 inhibition | - | 0.8635 | 86.35% |
| CYP2C9 inhibition | - | 0.6024 | 60.24% |
| CYP2C19 inhibition | + | 0.6714 | 67.14% |
| CYP2D6 inhibition | - | 0.9061 | 90.61% |
| CYP1A2 inhibition | + | 0.9136 | 91.36% |
| CYP2C8 inhibition | + | 0.5543 | 55.43% |
| CYP inhibitory promiscuity | - | 0.8381 | 83.81% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5262 | 52.62% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.8513 | 85.13% |
| Skin irritation | - | 0.8049 | 80.49% |
| Skin corrosion | - | 0.9354 | 93.54% |
| Ames mutagenesis | + | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.7104 | 71.04% |
| skin sensitisation | - | 0.8733 | 87.33% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.6052 | 60.52% |
| Acute Oral Toxicity (c) | III | 0.7396 | 73.96% |
| Estrogen receptor binding | + | 0.7571 | 75.71% |
| Androgen receptor binding | + | 0.7577 | 75.77% |
| Thyroid receptor binding | + | 0.5902 | 59.02% |
| Glucocorticoid receptor binding | + | 0.6680 | 66.80% |
| Aromatase binding | - | 0.5252 | 52.52% |
| PPAR gamma | + | 0.7097 | 70.97% |
| Honey bee toxicity | - | 0.7868 | 78.68% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8365 | 83.65% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.61% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.03% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.22% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.84% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.70% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.64% | 99.23% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 91.69% | 85.11% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 87.78% | 96.67% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 87.65% | 95.64% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.77% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.76% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.56% | 100.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.06% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.59% | 95.89% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.95% | 93.18% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.61% | 94.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.31% | 90.71% |
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 | 146682489 |
| LOTUS | LTS0188984 |
| wikiData | Q105329920 |