Chaetoviridide A
| Internal ID | 331e681a-1636-42e9-a904-ff69d3caca8a |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinolones and derivatives |
| IUPAC Name | N-[(6aS)-5-chloro-9-[(2S,3R)-3-hydroxy-2-methylbutanoyl]-6a-methyl-3-[(3S)-3-methylpent-1-enyl]-6,8-dioxofuro[2,3-h]isoquinolin-2-yl]-4-hydroxybenzamide |
| SMILES (Canonical) | CCC(C)C=CC1=CC2=C(C(=O)C3(C(=C(C(=O)O3)C(=O)C(C)C(C)O)C2=CN1NC(=O)C4=CC=C(C=C4)O)C)Cl |
| SMILES (Isomeric) | CC[C@H](C)C=CC1=CC2=C(C(=O)[C@@]3(C(=C(C(=O)O3)C(=O)[C@@H](C)[C@@H](C)O)C2=CN1NC(=O)C4=CC=C(C=C4)O)C)Cl |
| InChI | InChI=1S/C30H31ClN2O7/c1-6-15(2)7-10-19-13-21-22(14-33(19)32-28(38)18-8-11-20(35)12-9-18)24-23(26(36)16(3)17(4)34)29(39)40-30(24,5)27(37)25(21)31/h7-17,34-35H,6H2,1-5H3,(H,32,38)/t15-,16-,17+,30-/m0/s1 |
| InChI Key | SXIQVVVVQFRQPF-YKQROQGFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H31ClN2O7 |
| Molecular Weight | 567.00 g/mol |
| Exact Mass | 566.1819790 g/mol |
| Topological Polar Surface Area (TPSA) | 133.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.00 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9611 | 96.11% |
| Caco-2 | - | 0.8160 | 81.60% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Plasma membrane | 0.4142 | 41.42% |
| OATP2B1 inhibitior | - | 0.8588 | 85.88% |
| OATP1B1 inhibitior | + | 0.7383 | 73.83% |
| OATP1B3 inhibitior | + | 0.9302 | 93.02% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9175 | 91.75% |
| BSEP inhibitior | + | 0.9723 | 97.23% |
| P-glycoprotein inhibitior | + | 0.7548 | 75.48% |
| P-glycoprotein substrate | + | 0.6457 | 64.57% |
| CYP3A4 substrate | + | 0.7004 | 70.04% |
| CYP2C9 substrate | - | 0.8047 | 80.47% |
| CYP2D6 substrate | - | 0.8663 | 86.63% |
| CYP3A4 inhibition | - | 0.8464 | 84.64% |
| CYP2C9 inhibition | + | 0.5646 | 56.46% |
| CYP2C19 inhibition | - | 0.6138 | 61.38% |
| CYP2D6 inhibition | - | 0.8465 | 84.65% |
| CYP1A2 inhibition | - | 0.7242 | 72.42% |
| CYP2C8 inhibition | + | 0.8575 | 85.75% |
| CYP inhibitory promiscuity | + | 0.6607 | 66.07% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7619 | 76.19% |
| Carcinogenicity (trinary) | Non-required | 0.4137 | 41.37% |
| Eye corrosion | - | 0.9804 | 98.04% |
| Eye irritation | - | 0.9386 | 93.86% |
| Skin irritation | - | 0.7573 | 75.73% |
| Skin corrosion | - | 0.9164 | 91.64% |
| Ames mutagenesis | - | 0.5454 | 54.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7337 | 73.37% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8340 | 83.40% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.7534 | 75.34% |
| Acute Oral Toxicity (c) | III | 0.6142 | 61.42% |
| Estrogen receptor binding | + | 0.7343 | 73.43% |
| Androgen receptor binding | + | 0.8560 | 85.60% |
| Thyroid receptor binding | + | 0.6654 | 66.54% |
| Glucocorticoid receptor binding | + | 0.7315 | 73.15% |
| Aromatase binding | - | 0.5270 | 52.70% |
| PPAR gamma | + | 0.7698 | 76.98% |
| Honey bee toxicity | - | 0.8069 | 80.69% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9919 | 99.19% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.57% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.74% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.09% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.52% | 95.56% |
| CHEMBL268 | P43235 | Cathepsin K | 91.31% | 96.85% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.10% | 94.73% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.63% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.97% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.55% | 96.09% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 86.44% | 93.10% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.42% | 90.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.20% | 92.86% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.17% | 97.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.63% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.80% | 94.45% |
| CHEMBL1859 | O95180 | Voltage-gated T-type calcium channel alpha-1H subunit | 81.49% | 98.57% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.14% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.99% | 90.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.29% | 97.25% |
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 | 139590575 |
| LOTUS | LTS0147778 |
| wikiData | Q105263153 |