Chaetoglobosin Z
| Internal ID | d430621c-ea8e-45df-af09-18f557a552de |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | (1R,6R,7E,9S,11E,13R,15S,16S,17R,18S)-6-hydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11-triene-2,5,14,20-tetrone |
| SMILES (Canonical) | CC1CC=CC2C(=O)C(C(C3C2(C(=O)C=CC(=O)C(C(=C1)C)O)C(=O)NC3CC4=CNC5=CC=CC=C54)C)C |
| SMILES (Isomeric) | C[C@H]\1C/C=C/[C@H]2C(=O)[C@H]([C@H]([C@@H]3[C@@]2(C(=O)C=CC(=O)[C@@H](/C(=C1)/C)O)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)C |
| InChI | InChI=1S/C32H36N2O5/c1-17-8-7-10-23-30(38)20(4)19(3)28-25(15-21-16-33-24-11-6-5-9-22(21)24)34-31(39)32(23,28)27(36)13-12-26(35)29(37)18(2)14-17/h5-7,9-14,16-17,19-20,23,25,28-29,33,37H,8,15H2,1-4H3,(H,34,39)/b10-7+,13-12?,18-14+/t17-,19+,20-,23-,25-,28-,29+,32+/m0/s1 |
| InChI Key | HXLAMPTYQKSUPT-LZGZVUMDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H36N2O5 |
| Molecular Weight | 528.60 g/mol |
| Exact Mass | 528.26242225 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.88 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9868 | 98.68% |
| Caco-2 | - | 0.8125 | 81.25% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Plasma membrane | 0.5073 | 50.73% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.8514 | 85.14% |
| OATP1B3 inhibitior | + | 0.9261 | 92.61% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9932 | 99.32% |
| P-glycoprotein inhibitior | + | 0.7653 | 76.53% |
| P-glycoprotein substrate | + | 0.7137 | 71.37% |
| CYP3A4 substrate | + | 0.7186 | 71.86% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8518 | 85.18% |
| CYP3A4 inhibition | - | 0.8115 | 81.15% |
| CYP2C9 inhibition | - | 0.6490 | 64.90% |
| CYP2C19 inhibition | - | 0.7230 | 72.30% |
| CYP2D6 inhibition | - | 0.8501 | 85.01% |
| CYP1A2 inhibition | - | 0.7864 | 78.64% |
| CYP2C8 inhibition | + | 0.6480 | 64.80% |
| CYP inhibitory promiscuity | + | 0.7224 | 72.24% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4059 | 40.59% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.9622 | 96.22% |
| Skin irritation | - | 0.7774 | 77.74% |
| Skin corrosion | - | 0.9389 | 93.89% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7819 | 78.19% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5421 | 54.21% |
| skin sensitisation | - | 0.8591 | 85.91% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6031 | 60.31% |
| Acute Oral Toxicity (c) | II | 0.4829 | 48.29% |
| Estrogen receptor binding | + | 0.8069 | 80.69% |
| Androgen receptor binding | + | 0.6577 | 65.77% |
| Thyroid receptor binding | + | 0.6766 | 67.66% |
| Glucocorticoid receptor binding | + | 0.8074 | 80.74% |
| Aromatase binding | + | 0.6109 | 61.09% |
| PPAR gamma | + | 0.7768 | 77.68% |
| Honey bee toxicity | - | 0.7473 | 74.73% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9136 | 91.36% |
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 | 99.29% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.38% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.38% | 95.56% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 95.32% | 88.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.54% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.62% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.53% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.43% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.60% | 92.62% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 90.55% | 97.64% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.73% | 90.08% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.37% | 94.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 88.06% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.78% | 99.23% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.85% | 93.99% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.72% | 100.00% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 84.13% | 90.71% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.93% | 97.79% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.42% | 89.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.51% | 85.14% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.98% | 96.25% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.53% | 98.75% |
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 | 139589631 |
| LOTUS | LTS0240609 |
| wikiData | Q105035056 |