Citreamicin Delta
| Internal ID | bfa74d19-884f-4e67-9634-1779dca0bdb2 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | 3,25-dihydroxy-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),13,15,19(28),21(26),22,24-nonaene-5,8,18,27,29-pentone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H21NO11/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/h4-8,32,34-35H,9-10H2,1-3H3 |
| InChI Key | YDSUTHJTPFUHBP-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H21NO11 |
| Molecular Weight | 571.50 g/mol |
| Exact Mass | 571.11146049 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 2.16 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| CHEMBL447712 |
| 3,25-Dihydroxy-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),13,15,19(28),21(26),22,24-nonaene-5,8,18,27,29-pentone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5505 | 55.05% |
| Caco-2 | - | 0.8046 | 80.46% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5076 | 50.76% |
| OATP2B1 inhibitior | - | 0.7147 | 71.47% |
| OATP1B1 inhibitior | + | 0.8468 | 84.68% |
| OATP1B3 inhibitior | + | 0.9278 | 92.78% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9224 | 92.24% |
| P-glycoprotein inhibitior | + | 0.7310 | 73.10% |
| P-glycoprotein substrate | + | 0.6435 | 64.35% |
| CYP3A4 substrate | + | 0.6984 | 69.84% |
| CYP2C9 substrate | + | 0.6477 | 64.77% |
| CYP2D6 substrate | - | 0.8491 | 84.91% |
| CYP3A4 inhibition | - | 0.7678 | 76.78% |
| CYP2C9 inhibition | - | 0.7185 | 71.85% |
| CYP2C19 inhibition | - | 0.8295 | 82.95% |
| CYP2D6 inhibition | - | 0.9326 | 93.26% |
| CYP1A2 inhibition | - | 0.8042 | 80.42% |
| CYP2C8 inhibition | + | 0.7221 | 72.21% |
| CYP inhibitory promiscuity | - | 0.5496 | 54.96% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5149 | 51.49% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.8935 | 89.35% |
| Skin irritation | - | 0.8191 | 81.91% |
| Skin corrosion | - | 0.9457 | 94.57% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4593 | 45.93% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5131 | 51.31% |
| skin sensitisation | - | 0.8897 | 88.97% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.5806 | 58.06% |
| Acute Oral Toxicity (c) | III | 0.5590 | 55.90% |
| Estrogen receptor binding | + | 0.7836 | 78.36% |
| Androgen receptor binding | + | 0.7885 | 78.85% |
| Thyroid receptor binding | + | 0.6235 | 62.35% |
| Glucocorticoid receptor binding | + | 0.8119 | 81.19% |
| Aromatase binding | + | 0.6824 | 68.24% |
| PPAR gamma | + | 0.7002 | 70.02% |
| Honey bee toxicity | - | 0.7793 | 77.93% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5585 | 55.85% |
| Fish aquatic toxicity | + | 0.7618 | 76.18% |
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 | 98.90% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.26% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.20% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.39% | 94.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 95.20% | 93.99% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.11% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.01% | 86.33% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 91.13% | 96.67% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.58% | 96.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.57% | 90.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 89.47% | 94.42% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.60% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.49% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.45% | 94.45% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.41% | 90.20% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 87.30% | 95.53% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 87.20% | 90.24% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.13% | 96.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.90% | 95.89% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 83.78% | 85.49% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.08% | 91.49% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 82.28% | 80.78% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 82.15% | 98.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.21% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 25147605 |
| LOTUS | LTS0255057 |
| wikiData | Q105347019 |