Curtachalasin M
| Internal ID | b1a5ef80-e0d3-4e30-87f8-9e6ae736a774 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | [(1R,2R,3S,4R,5S,6S,8S,14R,15S)-5-acetyl-15-benzyl-4,5-dihydroxy-6,12-dimethyl-13-methylidene-17-oxo-16-azatetracyclo[8.7.0.01,14.03,8]heptadeca-9,11-dien-2-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H35NO6/c1-15-11-22-14-21-12-16(2)30(36,18(4)32)26(34)24(21)27(37-19(5)33)29(22)25(17(15)3)23(31-28(29)35)13-20-9-7-6-8-10-20/h6-11,14,16,21,23-27,34,36H,3,12-13H2,1-2,4-5H3,(H,31,35)/t16-,21-,23-,24-,25-,26+,27+,29-,30+/m0/s1 |
| InChI Key | IFDYRBTYPFDGTL-RXIBWZRBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H35NO6 |
| Molecular Weight | 505.60 g/mol |
| Exact Mass | 505.24643784 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.67 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| [(1R,2R,3S,4R,5S,6S,8S,14R,15S)-5-acetyl-15-benzyl-4,5-dihydroxy-6,12-dimethyl-13-methylidene-17-oxo-16-azatetracyclo[8.7.0.01,14.03,8]heptadeca-9,11-dien-2-yl] acetate |
| ((1R,2R,3S,4R,5S,6S,8S,14R,15S)-5-acetyl-15-benzyl-4,5-dihydroxy-6,12-dimethyl-13-methylidene-17-oxo-16-azatetracyclo(8.7.0.01,14.03,8)heptadeca-9,11-dien-2-yl) acetate |
| (3S,7AS,9S,10S,11R,11as,12R,12ar,12BR)-10-acetyl-3-benzyl-1,10,11-trihydroxy-5,9-dimethyl-4-methylidene-3H,4H,7ah,8H,9H,10H,11H,11ah,12H,12BH-naphtho(2,3-e)isoindol-12-yl acetic acid |
| (3S,7AS,9S,10S,11R,11as,12R,12ar,12BR)-10-acetyl-3-benzyl-1,10,11-trihydroxy-5,9-dimethyl-4-methylidene-3H,4H,7ah,8H,9H,10H,11H,11ah,12H,12BH-naphtho[2,3-e]isoindol-12-yl acetic acid |
| RefChem:128907 |
| CHEBI:227030 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9724 | 97.24% |
| Caco-2 | - | 0.7597 | 75.97% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Plasma membrane | 0.7246 | 72.46% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.8612 | 86.12% |
| OATP1B3 inhibitior | + | 0.9177 | 91.77% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8522 | 85.22% |
| P-glycoprotein inhibitior | - | 0.5315 | 53.15% |
| P-glycoprotein substrate | + | 0.6482 | 64.82% |
| CYP3A4 substrate | + | 0.7100 | 71.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8552 | 85.52% |
| CYP3A4 inhibition | - | 0.8036 | 80.36% |
| CYP2C9 inhibition | - | 0.7337 | 73.37% |
| CYP2C19 inhibition | - | 0.7421 | 74.21% |
| CYP2D6 inhibition | - | 0.9033 | 90.33% |
| CYP1A2 inhibition | - | 0.8531 | 85.31% |
| CYP2C8 inhibition | + | 0.6624 | 66.24% |
| CYP inhibitory promiscuity | + | 0.5687 | 56.87% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Danger | 0.4461 | 44.61% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9481 | 94.81% |
| Skin irritation | - | 0.7396 | 73.96% |
| Skin corrosion | - | 0.9331 | 93.31% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7147 | 71.47% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5372 | 53.72% |
| skin sensitisation | - | 0.8384 | 83.84% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7485 | 74.85% |
| Acute Oral Toxicity (c) | III | 0.4148 | 41.48% |
| Estrogen receptor binding | + | 0.6857 | 68.57% |
| Androgen receptor binding | + | 0.7146 | 71.46% |
| Thyroid receptor binding | + | 0.6454 | 64.54% |
| Glucocorticoid receptor binding | + | 0.7385 | 73.85% |
| Aromatase binding | + | 0.5324 | 53.24% |
| PPAR gamma | + | 0.6572 | 65.72% |
| Honey bee toxicity | - | 0.6605 | 66.05% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9811 | 98.11% |
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 | 98.93% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.94% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.82% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.70% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.07% | 90.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 94.62% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.53% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.60% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.76% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.62% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.41% | 94.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.29% | 93.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 84.71% | 97.64% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.72% | 97.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.76% | 94.62% |
| CHEMBL5028 | O14672 | ADAM10 | 80.41% | 97.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.06% | 98.75% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 80.06% | 89.44% |
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 | 146682288 |
| LOTUS | LTS0022439 |
| wikiData | Q105112101 |