Citreamicin beta
| Internal ID | 0afbb5ce-b59f-4244-8e70-8a6963ddd39c |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | (3-hydroxy-23,24-dimethoxy-7,10-dimethyl-5,8,18,27,29-pentaoxo-9,20-dioxa-6-azaheptacyclo[15.12.0.02,14.04,12.06,10.019,28.021,26]nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaen-7-yl)methyl 2-methylpropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H29NO12/c1-14(2)32(42)46-13-34(3)33(43)48-35(4)12-16-9-15-7-8-17-24(22(15)28(39)23(16)31(41)36(34)35)29(40)25-26(37)18-10-20(44-5)21(45-6)11-19(18)47-30(25)27(17)38/h7-11,14,39H,12-13H2,1-6H3 |
| InChI Key | ZUZCCBDSIBRLQK-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C35H29NO12 |
| Molecular Weight | 655.60 g/mol |
| Exact Mass | 655.16897536 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 3.67 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| 128999-30-4 |
| (3-hydroxy-23,24-dimethoxy-7,10-dimethyl-5,8,18,27,29-pentaoxo-9,20-dioxa-6-azaheptacyclo[15.12.0.02,14.04,12.06,10.019,28.021,26]nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaen-7-yl)methyl 2-methylpropanoate |
| LL E19085beta |
| LL-E19085beta |
| DTXSID50926266 |
| (1,2,3a,4,8,14,15,17-Octahydro-16-hydroxy-11,12-dimethoxy-1,3a-dimethyl-2,8,14,15,17-pentaoxo(1)benzopyran(2',3':6,7)naphth(2,1-g)oxazolo(3,2-b)isoquinolin-1-yl)methyl 2-methylpropanoate |
| (16-Hydroxy-11,12-dimethoxy-1,3a-dimethyl-2,8,14,15,17-pentaoxo-1,2,3a,4,8,14,15,17-octahydro[1]benzopyrano[2',3':6,7]naphtho[2,1-g][1,3]oxazolo[3,2-b]isoquinolin-1-yl)methyl 2-methylpropanoate |
| Propanoic acid, 2-methyl-, (1,2,3a,4,8,14,15,17-octahydro-16-hydroxy-11,12-dimethoxy-1,3a-dimethyl-2,8,14,15,17-pentaoxo(1)benzopyran(2',3':6,7)naphth(2,1-g)oxazolo(3,2-b)isoquinolin-1-yl)methyl ester |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6875 | 68.75% |
| Caco-2 | - | 0.8067 | 80.67% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5443 | 54.43% |
| OATP2B1 inhibitior | + | 0.5758 | 57.58% |
| OATP1B1 inhibitior | + | 0.8374 | 83.74% |
| OATP1B3 inhibitior | + | 0.9197 | 91.97% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9707 | 97.07% |
| P-glycoprotein inhibitior | + | 0.8346 | 83.46% |
| P-glycoprotein substrate | + | 0.7929 | 79.29% |
| CYP3A4 substrate | + | 0.7161 | 71.61% |
| CYP2C9 substrate | + | 0.8488 | 84.88% |
| CYP2D6 substrate | - | 0.8547 | 85.47% |
| CYP3A4 inhibition | - | 0.6709 | 67.09% |
| CYP2C9 inhibition | - | 0.6877 | 68.77% |
| CYP2C19 inhibition | - | 0.7430 | 74.30% |
| CYP2D6 inhibition | - | 0.9201 | 92.01% |
| CYP1A2 inhibition | - | 0.6403 | 64.03% |
| CYP2C8 inhibition | + | 0.7343 | 73.43% |
| CYP inhibitory promiscuity | - | 0.5548 | 55.48% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5249 | 52.49% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9132 | 91.32% |
| Skin irritation | - | 0.8274 | 82.74% |
| Skin corrosion | - | 0.9427 | 94.27% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4566 | 45.66% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.5073 | 50.73% |
| skin sensitisation | - | 0.8870 | 88.70% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.5635 | 56.35% |
| Acute Oral Toxicity (c) | III | 0.6018 | 60.18% |
| Estrogen receptor binding | + | 0.8181 | 81.81% |
| Androgen receptor binding | + | 0.8004 | 80.04% |
| Thyroid receptor binding | + | 0.6224 | 62.24% |
| Glucocorticoid receptor binding | + | 0.8306 | 83.06% |
| Aromatase binding | + | 0.7099 | 70.99% |
| PPAR gamma | + | 0.7385 | 73.85% |
| Honey bee toxicity | - | 0.7564 | 75.64% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8857 | 88.57% |
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 | 99.68% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.29% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.93% | 96.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 95.59% | 96.21% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.58% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.59% | 94.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 93.55% | 96.67% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.42% | 93.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.97% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.04% | 94.45% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 90.03% | 89.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.89% | 86.33% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 89.67% | 95.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.48% | 90.71% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.15% | 89.62% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 88.24% | 94.42% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.91% | 96.38% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.90% | 98.75% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 86.26% | 96.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.19% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.09% | 96.77% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.68% | 94.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.92% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.74% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.33% | 95.89% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.17% | 90.20% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.16% | 92.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.22% | 90.00% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 81.04% | 95.34% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.62% | 91.49% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 3083114 |
| LOTUS | LTS0209916 |
| wikiData | Q82900765 |