Kendomycin C
| Internal ID | dbf18f35-35bc-473b-9396-771dad19b088 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | (1R,9S,10S,12S,14E,16S,19R,20R,21S,22R)-3,9-dihydroxy-10,12,14,16,20,21,22-heptamethyl-8-methylsulfanyl-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-2,5,7,14-tetraen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H44O5S/c1-15-9-10-23-20(6)19(5)21(7)28(34-23)26-25-24(14-22(31)27(26)32)35-30(33,29(25)36-8)18(4)13-17(3)12-16(2)11-15/h11,14-15,17-21,23,28,32-33H,9-10,12-13H2,1-8H3/b16-11+/t15-,17+,18-,19-,20+,21+,23+,28+,30-/m0/s1 |
| InChI Key | HFTCCQWNMHPCBI-DFLBTMGNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H44O5S |
| Molecular Weight | 516.70 g/mol |
| Exact Mass | 516.29094567 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 6.71 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| (1R,9S,10S,12S,14E,16S,19R,20R,21S,22R)-3,9-dihydroxy-10,12,14,16,20,21,22-heptamethyl-8-methylsulfanyl-23,24-dioxatetracyclo(17.3.1.16,9.02,7)tetracosa-2,5,7,14-tetraen-4-one |
| (1R,9S,10S,12S,14E,16S,19R,20R,21S,22R)-3,9-dihydroxy-10,12,14,16,20,21,22-heptamethyl-8-methylsulfanyl-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-2,5,7,14-tetraen-4-one |
| RefChem:151097 |
| CHEBI:225846 |
| (1R,9S,10S,12S,14E,16S,19R,20R,21S,22R)-3,9-dihydroxy-10,12,14,16,20,21,22-heptamethyl-8-methylsulanyl-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-2,5,7,14-tetraen-4-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9574 | 95.74% |
| Caco-2 | - | 0.5617 | 56.17% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6284 | 62.84% |
| OATP2B1 inhibitior | - | 0.8599 | 85.99% |
| OATP1B1 inhibitior | + | 0.8420 | 84.20% |
| OATP1B3 inhibitior | + | 0.9276 | 92.76% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9394 | 93.94% |
| P-glycoprotein inhibitior | + | 0.7547 | 75.47% |
| P-glycoprotein substrate | + | 0.5212 | 52.12% |
| CYP3A4 substrate | + | 0.6909 | 69.09% |
| CYP2C9 substrate | - | 0.8069 | 80.69% |
| CYP2D6 substrate | - | 0.8673 | 86.73% |
| CYP3A4 inhibition | - | 0.8530 | 85.30% |
| CYP2C9 inhibition | - | 0.8924 | 89.24% |
| CYP2C19 inhibition | - | 0.8329 | 83.29% |
| CYP2D6 inhibition | - | 0.9116 | 91.16% |
| CYP1A2 inhibition | - | 0.7327 | 73.27% |
| CYP2C8 inhibition | + | 0.5923 | 59.23% |
| CYP inhibitory promiscuity | - | 0.8840 | 88.40% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4583 | 45.83% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.9218 | 92.18% |
| Skin irritation | - | 0.5992 | 59.92% |
| Skin corrosion | - | 0.9077 | 90.77% |
| Ames mutagenesis | + | 0.5330 | 53.30% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3806 | 38.06% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8158 | 81.58% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.8989 | 89.89% |
| Acute Oral Toxicity (c) | III | 0.3695 | 36.95% |
| Estrogen receptor binding | + | 0.7991 | 79.91% |
| Androgen receptor binding | + | 0.7413 | 74.13% |
| Thyroid receptor binding | + | 0.6150 | 61.50% |
| Glucocorticoid receptor binding | + | 0.8180 | 81.80% |
| Aromatase binding | + | 0.7761 | 77.61% |
| PPAR gamma | + | 0.7627 | 76.27% |
| Honey bee toxicity | - | 0.8108 | 81.08% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9650 | 96.50% |
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 | 97.80% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.34% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.37% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.26% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.84% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.23% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.04% | 96.09% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 85.64% | 90.93% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.99% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.97% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.71% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.38% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.00% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.92% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.61% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.49% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.25% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 145721315 |
| LOTUS | LTS0112381 |
| wikiData | Q105027529 |