Curtachalasin L
| Internal ID | 2104f832-2f48-4e14-9d5e-2091cb28fded |
| Taxonomy | Organoheterocyclic compounds > Azaspirodecane derivatives |
| IUPAC Name | [(1R,2R,3S,4R,5S,6S,8R,9S,10S,14R,15S)-5-acetyl-15-benzyl-9-chloro-4,5-dihydroxy-6,12-dimethyl-13-methylidene-17-oxo-16-azatetracyclo[8.7.0.01,14.03,8]heptadec-11-en-2-yl] acetate |
| SMILES (Canonical) | CC1CC2C(C(C1(C(=O)C)O)O)C(C34C(C2Cl)C=C(C(=C)C3C(NC4=O)CC5=CC=CC=C5)C)OC(=O)C |
| SMILES (Isomeric) | C[C@H]1C[C@@H]2[C@@H]([C@H]([C@@]1(C(=O)C)O)O)[C@H]([C@]34[C@@H]([C@H]2Cl)C=C(C(=C)[C@H]3[C@@H](NC4=O)CC5=CC=CC=C5)C)OC(=O)C |
| InChI | InChI=1S/C30H36ClNO6/c1-14-11-21-25(31)20-12-15(2)30(37,17(4)33)26(35)23(20)27(38-18(5)34)29(21)24(16(14)3)22(32-28(29)36)13-19-9-7-6-8-10-19/h6-11,15,20-27,35,37H,3,12-13H2,1-2,4-5H3,(H,32,36)/t15-,20+,21+,22-,23-,24-,25-,26+,27+,29-,30+/m0/s1 |
| InChI Key | GUSBEONINQEBMS-RVTILRPBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H36ClNO6 |
| Molecular Weight | 542.10 g/mol |
| Exact Mass | 541.2231156 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.97 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9771 | 97.71% |
| Caco-2 | - | 0.7811 | 78.11% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Plasma membrane | 0.5217 | 52.17% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8525 | 85.25% |
| OATP1B3 inhibitior | + | 0.9168 | 91.68% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8479 | 84.79% |
| P-glycoprotein inhibitior | - | 0.5164 | 51.64% |
| P-glycoprotein substrate | + | 0.5970 | 59.70% |
| CYP3A4 substrate | + | 0.7121 | 71.21% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8561 | 85.61% |
| CYP3A4 inhibition | - | 0.7180 | 71.80% |
| CYP2C9 inhibition | - | 0.6854 | 68.54% |
| CYP2C19 inhibition | - | 0.6269 | 62.69% |
| CYP2D6 inhibition | - | 0.8819 | 88.19% |
| CYP1A2 inhibition | - | 0.8010 | 80.10% |
| CYP2C8 inhibition | + | 0.6402 | 64.02% |
| CYP inhibitory promiscuity | + | 0.6938 | 69.38% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8123 | 81.23% |
| Carcinogenicity (trinary) | Danger | 0.5661 | 56.61% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.9485 | 94.85% |
| Skin irritation | - | 0.7417 | 74.17% |
| Skin corrosion | - | 0.9262 | 92.62% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3661 | 36.61% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5603 | 56.03% |
| skin sensitisation | - | 0.8346 | 83.46% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5499 | 54.99% |
| Acute Oral Toxicity (c) | III | 0.4881 | 48.81% |
| Estrogen receptor binding | + | 0.6925 | 69.25% |
| Androgen receptor binding | + | 0.6826 | 68.26% |
| Thyroid receptor binding | + | 0.6019 | 60.19% |
| Glucocorticoid receptor binding | + | 0.7238 | 72.38% |
| Aromatase binding | + | 0.5364 | 53.64% |
| PPAR gamma | + | 0.6690 | 66.90% |
| Honey bee toxicity | - | 0.6055 | 60.55% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9924 | 99.24% |
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 | 98.30% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.09% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.71% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.08% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.77% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.87% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.99% | 85.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.84% | 95.50% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 84.17% | 97.64% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.66% | 93.03% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.52% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.10% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 81.02% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146682287 |
| LOTUS | LTS0050199 |
| wikiData | Q105020428 |