Clavepictine A
| Internal ID | 791f0487-11de-4d46-94b5-88e1d91fff4b |
| Taxonomy | Organoheterocyclic compounds > Quinolizines |
| IUPAC Name | [(3R,4S,6S,9aS)-6-[(1E,3E)-deca-1,3-dienyl]-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate |
| SMILES (Canonical) | CCCCCCC=CC=CC1CCCC2N1C(C(CC2)OC(=O)C)C |
| SMILES (Isomeric) | CCCCCC/C=C/C=C/[C@@H]1CCC[C@@H]2N1[C@H]([C@@H](CC2)OC(=O)C)C |
| InChI | InChI=1S/C22H37NO2/c1-4-5-6-7-8-9-10-11-13-20-14-12-15-21-16-17-22(25-19(3)24)18(2)23(20)21/h9-11,13,18,20-22H,4-8,12,14-17H2,1-3H3/b10-9+,13-11+/t18-,20+,21-,22+/m0/s1 |
| InChI Key | NISMLZNZORHXMO-FMOGBJGNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H37NO2 |
| Molecular Weight | 347.50 g/mol |
| Exact Mass | 347.282429423 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 5.41 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| [(3R,4S,6S,9aS)-6-[(1E,3E)-deca-1,3-dienyl]-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl] acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9923 | 99.23% |
| Caco-2 | + | 0.7935 | 79.35% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Plasma membrane | 0.6508 | 65.08% |
| OATP2B1 inhibitior | - | 0.8547 | 85.47% |
| OATP1B1 inhibitior | + | 0.8322 | 83.22% |
| OATP1B3 inhibitior | + | 0.9464 | 94.64% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.8932 | 89.32% |
| P-glycoprotein inhibitior | + | 0.6807 | 68.07% |
| P-glycoprotein substrate | - | 0.5864 | 58.64% |
| CYP3A4 substrate | + | 0.6351 | 63.51% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7163 | 71.63% |
| CYP3A4 inhibition | - | 0.5251 | 52.51% |
| CYP2C9 inhibition | - | 0.8758 | 87.58% |
| CYP2C19 inhibition | - | 0.6396 | 63.96% |
| CYP2D6 inhibition | - | 0.6052 | 60.52% |
| CYP1A2 inhibition | - | 0.6402 | 64.02% |
| CYP2C8 inhibition | - | 0.6352 | 63.52% |
| CYP inhibitory promiscuity | + | 0.5970 | 59.70% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5922 | 59.22% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | - | 0.9627 | 96.27% |
| Skin irritation | - | 0.7217 | 72.17% |
| Skin corrosion | - | 0.8832 | 88.32% |
| Ames mutagenesis | - | 0.7537 | 75.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9313 | 93.13% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.9125 | 91.25% |
| skin sensitisation | - | 0.8047 | 80.47% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.4592 | 45.92% |
| Acute Oral Toxicity (c) | III | 0.7378 | 73.78% |
| Estrogen receptor binding | + | 0.5537 | 55.37% |
| Androgen receptor binding | - | 0.6083 | 60.83% |
| Thyroid receptor binding | - | 0.5694 | 56.94% |
| Glucocorticoid receptor binding | + | 0.6034 | 60.34% |
| Aromatase binding | - | 0.7249 | 72.49% |
| PPAR gamma | - | 0.7070 | 70.70% |
| Honey bee toxicity | - | 0.9083 | 90.83% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.8491 | 84.91% |
| Fish aquatic toxicity | + | 0.8734 | 87.34% |
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 | 97.69% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.28% | 96.09% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 94.97% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.67% | 99.17% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 91.80% | 97.47% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.88% | 96.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.10% | 97.29% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 88.75% | 91.81% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.00% | 97.25% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.00% | 95.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.89% | 94.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.46% | 96.47% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.24% | 92.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.14% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.45% | 95.89% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 83.39% | 94.66% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.96% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.83% | 91.19% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.50% | 95.71% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.45% | 97.50% |
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 | 10383079 |
| LOTUS | LTS0064184 |
| wikiData | Q104400255 |