20-Dihydrochaetoglobosin A
| Internal ID | f84793c2-946a-4bdb-bc11-cd25295bc4ba |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | (1S,3Z,5S,6R,7Z,9S,11Z,13R,14S,16R,17S,18R,19S)-5,6-dihydroxy-19-(1H-indol-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-3,7,11-triene-2,21-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H38N2O5/c1-17-8-7-10-22-29-31(4,39-29)19(3)27-24(15-20-16-33-23-11-6-5-9-21(20)23)34-30(38)32(22,27)26(36)13-12-25(35)28(37)18(2)14-17/h5-7,9-14,16-17,19,22,24-25,27-29,33,35,37H,8,15H2,1-4H3,(H,34,38)/b10-7-,13-12-,18-14-/t17-,19-,22-,24-,25-,27-,28+,29-,31+,32-/m0/s1 |
| InChI Key | SRTKOCMGVNIWFH-QDMZBZLOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H38N2O5 |
| Molecular Weight | 530.70 g/mol |
| Exact Mass | 530.27807232 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.62 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9568 | 95.68% |
| Caco-2 | - | 0.8107 | 81.07% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Plasma membrane | 0.4277 | 42.77% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | + | 0.8484 | 84.84% |
| OATP1B3 inhibitior | + | 0.9344 | 93.44% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9866 | 98.66% |
| P-glycoprotein inhibitior | + | 0.6794 | 67.94% |
| P-glycoprotein substrate | + | 0.7291 | 72.91% |
| CYP3A4 substrate | + | 0.7194 | 71.94% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8707 | 87.07% |
| CYP3A4 inhibition | - | 0.6159 | 61.59% |
| CYP2C9 inhibition | - | 0.6983 | 69.83% |
| CYP2C19 inhibition | - | 0.7133 | 71.33% |
| CYP2D6 inhibition | - | 0.8630 | 86.30% |
| CYP1A2 inhibition | - | 0.7684 | 76.84% |
| CYP2C8 inhibition | + | 0.6786 | 67.86% |
| CYP inhibitory promiscuity | + | 0.5705 | 57.05% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4262 | 42.62% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.9597 | 95.97% |
| Skin irritation | - | 0.7621 | 76.21% |
| Skin corrosion | - | 0.9268 | 92.68% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6630 | 66.30% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5426 | 54.26% |
| skin sensitisation | - | 0.8336 | 83.36% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5161 | 51.61% |
| Acute Oral Toxicity (c) | II | 0.6703 | 67.03% |
| Estrogen receptor binding | + | 0.7659 | 76.59% |
| Androgen receptor binding | + | 0.6465 | 64.65% |
| Thyroid receptor binding | + | 0.6792 | 67.92% |
| Glucocorticoid receptor binding | + | 0.7667 | 76.67% |
| Aromatase binding | + | 0.6574 | 65.74% |
| PPAR gamma | + | 0.7282 | 72.82% |
| Honey bee toxicity | - | 0.6271 | 62.71% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5253 | 52.53% |
| Fish aquatic toxicity | + | 0.9354 | 93.54% |
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 | 99.41% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.03% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.90% | 98.95% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 94.81% | 88.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.73% | 89.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.91% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.84% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.46% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.60% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.04% | 85.14% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.65% | 93.99% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 88.61% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.53% | 94.73% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.49% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.14% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.28% | 96.77% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.08% | 94.75% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.03% | 97.79% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.74% | 90.08% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 84.57% | 96.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.05% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.49% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.24% | 86.33% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.19% | 98.59% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.79% | 96.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 80.59% | 97.64% |
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 | 139586928 |
| LOTUS | LTS0067271 |
| wikiData | Q77517568 |