Aureochaeglobosin C
| Internal ID | 9f8b3909-9f4b-4f62-81fe-c8687e9d0b74 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | (1R,3S,7R,8S,10R,13S,17R,18S,20S,21R,22S)-10,18-dihydroxy-7-[(2R,3S,4R)-3-hydroxy-4-penta-1,3-dienyloxolan-2-yl]-22-(1H-indol-3-ylmethyl)-11,13,20-trimethyl-19-methylidene-23-azatetracyclo[15.7.0.01,21.03,8]tetracosa-5,11,15-triene-2,9,24-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C45H54N2O7/c1-6-7-8-14-28-23-54-42(40(28)50)31-16-12-17-32-36(31)41(51)38(48)25(3)20-24(2)13-11-18-33-39(49)27(5)26(4)37-35(47-44(53)45(33,37)43(32)52)21-29-22-46-34-19-10-9-15-30(29)34/h6-12,14-16,18-20,22,24,26,28,31-33,35-40,42,46,48-50H,5,13,17,21,23H2,1-4H3,(H,47,53)/t24-,26+,28+,31+,32-,33-,35-,36-,37-,38+,39+,40-,42+,45-/m0/s1 |
| InChI Key | NPKFMZBXJULNIQ-AOSFQBFNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C45H54N2O7 |
| Molecular Weight | 734.90 g/mol |
| Exact Mass | 734.39310207 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 5.35 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9844 | 98.44% |
| Caco-2 | - | 0.8604 | 86.04% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Plasma membrane | 0.4808 | 48.08% |
| OATP2B1 inhibitior | - | 0.5704 | 57.04% |
| OATP1B1 inhibitior | + | 0.8041 | 80.41% |
| OATP1B3 inhibitior | + | 0.9262 | 92.62% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9942 | 99.42% |
| P-glycoprotein inhibitior | + | 0.7577 | 75.77% |
| P-glycoprotein substrate | + | 0.7855 | 78.55% |
| CYP3A4 substrate | + | 0.7451 | 74.51% |
| CYP2C9 substrate | - | 0.8071 | 80.71% |
| CYP2D6 substrate | - | 0.8466 | 84.66% |
| CYP3A4 inhibition | - | 0.6349 | 63.49% |
| CYP2C9 inhibition | - | 0.6091 | 60.91% |
| CYP2C19 inhibition | - | 0.6836 | 68.36% |
| CYP2D6 inhibition | - | 0.8894 | 88.94% |
| CYP1A2 inhibition | - | 0.7610 | 76.10% |
| CYP2C8 inhibition | + | 0.7865 | 78.65% |
| CYP inhibitory promiscuity | + | 0.6162 | 61.62% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.4526 | 45.26% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9267 | 92.67% |
| Skin irritation | - | 0.7698 | 76.98% |
| Skin corrosion | - | 0.9331 | 93.31% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7359 | 73.59% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6020 | 60.20% |
| skin sensitisation | - | 0.8443 | 84.43% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.7930 | 79.30% |
| Acute Oral Toxicity (c) | III | 0.3988 | 39.88% |
| Estrogen receptor binding | + | 0.8411 | 84.11% |
| Androgen receptor binding | + | 0.7316 | 73.16% |
| Thyroid receptor binding | + | 0.6177 | 61.77% |
| Glucocorticoid receptor binding | + | 0.7393 | 73.93% |
| Aromatase binding | + | 0.5299 | 52.99% |
| PPAR gamma | + | 0.7551 | 75.51% |
| Honey bee toxicity | - | 0.6284 | 62.84% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9610 | 96.10% |
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 | 99.75% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.15% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.93% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.87% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.00% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.94% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.27% | 94.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 90.18% | 88.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.19% | 96.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.08% | 98.59% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.64% | 94.75% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.25% | 90.08% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.98% | 100.00% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 86.59% | 95.00% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 85.78% | 96.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.69% | 94.80% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.89% | 93.99% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.36% | 97.09% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 82.79% | 96.39% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.57% | 96.90% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.26% | 94.73% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.26% | 89.62% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 81.15% | 96.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.13% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139591149 |
| LOTUS | LTS0073413 |
| wikiData | Q105183086 |