25-Methoxy-24-Oxokibdelone C
| Internal ID | 8f49c86b-a82f-4834-9c60-4cbcdb731a74 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | (19S,21S,22R)-3,10,19,21,22,26-hexahydroxy-7,15-dimethoxy-6-methyl-7-propyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,9,15,18(23),25-heptaene-5,8,24-trione |
| SMILES (Canonical) | CCCC1(C(=O)C2=C(C3=C(C4=C(CC3)C(=C5C(=C4O)C(=O)C6=C(O5)C(CC(C6O)O)O)OC)C(=C2C(=O)N1C)O)O)OC |
| SMILES (Isomeric) | CCCC1(C(=O)C2=C(C3=C(C4=C(CC3)C(=C5C(=C4O)C(=O)C6=C(O5)[C@H](C[C@@H]([C@@H]6O)O)O)OC)C(=C2C(=O)N1C)O)O)OC |
| InChI | InChI=1S/C30H31NO12/c1-5-8-30(42-4)28(39)16-17(29(40)31(30)2)22(36)14-10(20(16)34)6-7-11-15(14)23(37)19-24(38)18-21(35)12(32)9-13(33)26(18)43-27(19)25(11)41-3/h12-13,21,32-37H,5-9H2,1-4H3/t12-,13-,21-,30?/m0/s1 |
| InChI Key | FXNAZVYOHSXVQH-DZMAKTAWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H31NO12 |
| Molecular Weight | 597.60 g/mol |
| Exact Mass | 597.18462542 g/mol |
| Topological Polar Surface Area (TPSA) | 204.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.93 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7094 | 70.94% |
| Caco-2 | - | 0.7816 | 78.16% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.3486 | 34.86% |
| OATP2B1 inhibitior | - | 0.7157 | 71.57% |
| OATP1B1 inhibitior | + | 0.8321 | 83.21% |
| OATP1B3 inhibitior | + | 0.9308 | 93.08% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8322 | 83.22% |
| BSEP inhibitior | + | 0.5768 | 57.68% |
| P-glycoprotein inhibitior | + | 0.5963 | 59.63% |
| P-glycoprotein substrate | + | 0.6868 | 68.68% |
| CYP3A4 substrate | + | 0.7010 | 70.10% |
| CYP2C9 substrate | + | 0.6077 | 60.77% |
| CYP2D6 substrate | - | 0.8382 | 83.82% |
| CYP3A4 inhibition | - | 0.6387 | 63.87% |
| CYP2C9 inhibition | - | 0.8530 | 85.30% |
| CYP2C19 inhibition | - | 0.8247 | 82.47% |
| CYP2D6 inhibition | - | 0.9041 | 90.41% |
| CYP1A2 inhibition | - | 0.7922 | 79.22% |
| CYP2C8 inhibition | + | 0.6414 | 64.14% |
| CYP inhibitory promiscuity | - | 0.9034 | 90.34% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6022 | 60.22% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.9195 | 91.95% |
| Skin irritation | - | 0.7967 | 79.67% |
| Skin corrosion | - | 0.9333 | 93.33% |
| Ames mutagenesis | - | 0.5154 | 51.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5516 | 55.16% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8929 | 89.29% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.8617 | 86.17% |
| Acute Oral Toxicity (c) | III | 0.6169 | 61.69% |
| Estrogen receptor binding | + | 0.7342 | 73.42% |
| Androgen receptor binding | + | 0.7159 | 71.59% |
| Thyroid receptor binding | - | 0.5227 | 52.27% |
| Glucocorticoid receptor binding | + | 0.7614 | 76.14% |
| Aromatase binding | + | 0.7321 | 73.21% |
| PPAR gamma | + | 0.5376 | 53.76% |
| Honey bee toxicity | - | 0.7180 | 71.80% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.6690 | 66.90% |
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 | 96.94% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.26% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.74% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.96% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.95% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.29% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.50% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.39% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.94% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.98% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.58% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.90% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.69% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.52% | 99.23% |
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 | 16109695 |
| LOTUS | LTS0222335 |
| wikiData | Q105004085 |