Citreamicin Epsilon
| Internal ID | 3e08884c-e2af-44d5-badc-03e5f3b4da98 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | 3,18,25,29-tetrahydroxy-7-(hydroxymethyl)-24-methoxy-7,10-dimethyl-9,20-dioxa-6-azaheptacyclo[15.12.0.02,14.04,12.06,10.019,28.021,26]nonacosa-1(17),2,4(12),13,18,21(26),22,24,28-nonaene-5,8,27-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H25NO11/c1-29(10-32)28(39)42-30(2)9-12-8-11-4-5-13-18(16(11)23(35)17(12)27(38)31(29)30)24(36)20-25(37)19-14(41-26(20)21(13)33)6-7-15(40-3)22(19)34/h6-8,32-36H,4-5,9-10H2,1-3H3 |
| InChI Key | FJAZFAHKUIAABK-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C30H25NO11 |
| Molecular Weight | 575.50 g/mol |
| Exact Mass | 575.14276061 g/mol |
| Topological Polar Surface Area (TPSA) | 183.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 2.57 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 2 |
| CHEMBL507445 |
| 3,18,25,29-tetrahydroxy-7-(hydroxymethyl)-24-methoxy-7,10-dimethyl-9,20-dioxa-6-azaheptacyclo[15.12.0.02,14.04,12.06,10.019,28.021,26]nonacosa-1(17),2,4(12),13,18,21(26),22,24,28-nonaene-5,8,27-trione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5575 | 55.75% |
| Caco-2 | - | 0.8021 | 80.21% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6421 | 64.21% |
| OATP2B1 inhibitior | - | 0.5700 | 57.00% |
| OATP1B1 inhibitior | + | 0.8694 | 86.94% |
| OATP1B3 inhibitior | + | 0.9165 | 91.65% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8598 | 85.98% |
| P-glycoprotein inhibitior | + | 0.6556 | 65.56% |
| P-glycoprotein substrate | + | 0.5150 | 51.50% |
| CYP3A4 substrate | + | 0.7005 | 70.05% |
| CYP2C9 substrate | + | 0.6518 | 65.18% |
| CYP2D6 substrate | - | 0.8489 | 84.89% |
| CYP3A4 inhibition | - | 0.7407 | 74.07% |
| CYP2C9 inhibition | - | 0.7089 | 70.89% |
| CYP2C19 inhibition | - | 0.7667 | 76.67% |
| CYP2D6 inhibition | - | 0.9204 | 92.04% |
| CYP1A2 inhibition | - | 0.8535 | 85.35% |
| CYP2C8 inhibition | + | 0.7230 | 72.30% |
| CYP inhibitory promiscuity | - | 0.6412 | 64.12% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5310 | 53.10% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.8879 | 88.79% |
| Skin irritation | - | 0.8083 | 80.83% |
| Skin corrosion | - | 0.9424 | 94.24% |
| Ames mutagenesis | + | 0.6536 | 65.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5212 | 52.12% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5046 | 50.46% |
| skin sensitisation | - | 0.9010 | 90.10% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.5939 | 59.39% |
| Acute Oral Toxicity (c) | III | 0.5954 | 59.54% |
| Estrogen receptor binding | + | 0.7179 | 71.79% |
| Androgen receptor binding | + | 0.7641 | 76.41% |
| Thyroid receptor binding | + | 0.5615 | 56.15% |
| Glucocorticoid receptor binding | + | 0.7591 | 75.91% |
| Aromatase binding | + | 0.7156 | 71.56% |
| PPAR gamma | + | 0.7007 | 70.07% |
| Honey bee toxicity | - | 0.8007 | 80.07% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5232 | 52.32% |
| Fish aquatic toxicity | + | 0.7266 | 72.66% |
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 | 99.52% | 91.11% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 98.07% | 93.99% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.82% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.99% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.99% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.73% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.60% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.00% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.56% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.59% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.76% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.66% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.06% | 99.23% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 84.06% | 90.20% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 83.72% | 95.53% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 83.40% | 91.96% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.16% | 93.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.69% | 99.17% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.40% | 89.50% |
| CHEMBL3714531 | Q6P988 | Palmitoleoyl-protein carboxylesterase NOTUM | 81.40% | 97.14% |
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 | 25147606 |
| LOTUS | LTS0176581 |
| wikiData | Q105202058 |