Kigamicin D
| Internal ID | d1c11f7d-3156-4c42-8365-5149fbfd0a00 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones > Naphthopyranone glycosides |
| IUPAC Name | 2,6,9,30-tetrahydroxy-8-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-23-methyl-11,14,16,24-tetraoxa-27-azaoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,27]dotriaconta-1(32),2,5(10),12,19,21(29),30-heptaene-4,28-dione |
| SMILES (Canonical) | CC1C(CCC(O1)OC2CC(C3=C(C2O)OC4=C5C6=C(C7=C(C8=C(CC9(N(C8=O)CCO9)C)C=C7CC6OCO5)O)C(=C4C3=O)O)O)OC1CC(C(C(O1)C)OC1CC(C(C(O1)C)O)OC)OC |
| SMILES (Isomeric) | CC1C(CCC(O1)OC2CC(C3=C(C2O)OC4=C5C6=C(C7=C(C8=C(CC9(N(C8=O)CCO9)C)C=C7CC6OCO5)O)C(=C4C3=O)O)O)OC1CC(C(C(O1)C)OC1CC(C(C(O1)C)O)OC)OC |
| InChI | InChI=1S/C48H59NO19/c1-18-24(65-30-15-28(58-6)43(20(3)64-30)67-31-14-26(57-5)38(51)19(2)63-31)7-8-29(62-18)66-27-13-23(50)34-41(54)37-42(55)36-32-21(11-22-16-48(4)49(9-10-61-48)47(56)33(22)40(32)53)12-25-35(36)45(60-17-59-25)46(37)68-44(34)39(27)52/h11,18-20,23-31,38-39,43,50-53,55H,7-10,12-17H2,1-6H3 |
| InChI Key | OZWBBSBTBYGVTM-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C48H59NO19 |
| Molecular Weight | 954.00 g/mol |
| Exact Mass | 953.36812865 g/mol |
| Topological Polar Surface Area (TPSA) | 249.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 3.39 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 8 |
| 2,6,9,30-Tetrahydroxy-8-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-23-methyl-11,14,16,24-tetraoxa-27-azaoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,27]dotriaconta-1(32),2,5(10),12,19,21(29),30-heptaene-4,28-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6355 | 63.55% |
| Caco-2 | - | 0.8609 | 86.09% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5374 | 53.74% |
| OATP2B1 inhibitior | - | 0.7342 | 73.42% |
| OATP1B1 inhibitior | + | 0.8210 | 82.10% |
| OATP1B3 inhibitior | + | 0.9254 | 92.54% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9099 | 90.99% |
| BSEP inhibitior | + | 0.8967 | 89.67% |
| P-glycoprotein inhibitior | + | 0.7464 | 74.64% |
| P-glycoprotein substrate | + | 0.8270 | 82.70% |
| CYP3A4 substrate | + | 0.7392 | 73.92% |
| CYP2C9 substrate | - | 0.6084 | 60.84% |
| CYP2D6 substrate | - | 0.8598 | 85.98% |
| CYP3A4 inhibition | + | 0.6654 | 66.54% |
| CYP2C9 inhibition | - | 0.8310 | 83.10% |
| CYP2C19 inhibition | - | 0.7288 | 72.88% |
| CYP2D6 inhibition | - | 0.8470 | 84.70% |
| CYP1A2 inhibition | - | 0.9243 | 92.43% |
| CYP2C8 inhibition | + | 0.7494 | 74.94% |
| CYP inhibitory promiscuity | - | 0.8351 | 83.51% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5314 | 53.14% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9028 | 90.28% |
| Skin irritation | - | 0.7934 | 79.34% |
| Skin corrosion | - | 0.9421 | 94.21% |
| Ames mutagenesis | - | 0.5570 | 55.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7093 | 70.93% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.5466 | 54.66% |
| skin sensitisation | - | 0.8888 | 88.88% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.7488 | 74.88% |
| Acute Oral Toxicity (c) | III | 0.5964 | 59.64% |
| Estrogen receptor binding | + | 0.8725 | 87.25% |
| Androgen receptor binding | + | 0.7770 | 77.70% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7659 | 76.59% |
| Aromatase binding | + | 0.7234 | 72.34% |
| PPAR gamma | + | 0.8064 | 80.64% |
| Honey bee toxicity | - | 0.6251 | 62.51% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8895 | 88.95% |
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 | 99.66% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.77% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 96.40% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.38% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.21% | 86.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.36% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.65% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.48% | 85.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.96% | 96.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.21% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.85% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.67% | 96.09% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 89.67% | 85.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.24% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 88.23% | 91.03% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 87.64% | 94.42% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.98% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.29% | 97.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.93% | 92.62% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 85.90% | 97.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.89% | 97.21% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.51% | 96.21% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.09% | 90.71% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 83.29% | 96.39% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.93% | 93.40% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 82.39% | 95.53% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.28% | 93.04% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 81.93% | 80.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.73% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.23% | 90.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 81.14% | 95.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.68% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.41% | 99.23% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.01% | 85.00% |
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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| PubChem | 10056728 |
| LOTUS | LTS0158702 |
| wikiData | Q75069390 |