Alanolide
| Internal ID | 00fac705-8b50-402f-9f07-0f62ea3fdaea |
| Taxonomy | Organoheterocyclic compounds > Oxanes |
| IUPAC Name | (1S,2S,4R,7S,11R,14R,16S)-16-(dimethylamino)-8-propan-2-ylidene-14-prop-1-en-2-yl-3,6,15-trioxatetracyclo[9.3.1.14,7.02,4]hexadecane-5,9,12-trione |
| SMILES (Canonical) | CC(=C1C2C(C3(C(O3)C4C(CC(=O)C(O4)CC1=O)C(=C)C)C(=O)O2)N(C)C)C |
| SMILES (Isomeric) | CC(=C1[C@H]2[C@@H]([C@@]3([C@@H](O3)[C@@H]4[C@H](CC(=O)[C@H](O4)CC1=O)C(=C)C)C(=O)O2)N(C)C)C |
| InChI | InChI=1S/C21H27NO6/c1-9(2)11-7-12(23)14-8-13(24)15(10(3)4)17-18(22(5)6)21(20(25)27-17)19(28-21)16(11)26-14/h11,14,16-19H,1,7-8H2,2-6H3/t11-,14-,16+,17+,18+,19+,21-/m1/s1 |
| InChI Key | JMAHEPBXXRMKKD-KZADEUHTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H27NO6 |
| Molecular Weight | 389.40 g/mol |
| Exact Mass | 389.18383758 g/mol |
| Topological Polar Surface Area (TPSA) | 85.40 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.21 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9075 | 90.75% |
| Caco-2 | + | 0.5206 | 52.06% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4544 | 45.44% |
| OATP2B1 inhibitior | - | 0.8596 | 85.96% |
| OATP1B1 inhibitior | + | 0.8870 | 88.70% |
| OATP1B3 inhibitior | + | 0.9068 | 90.68% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8380 | 83.80% |
| P-glycoprotein inhibitior | - | 0.4782 | 47.82% |
| P-glycoprotein substrate | - | 0.6345 | 63.45% |
| CYP3A4 substrate | + | 0.6249 | 62.49% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8293 | 82.93% |
| CYP3A4 inhibition | - | 0.5392 | 53.92% |
| CYP2C9 inhibition | - | 0.8738 | 87.38% |
| CYP2C19 inhibition | - | 0.7903 | 79.03% |
| CYP2D6 inhibition | - | 0.9133 | 91.33% |
| CYP1A2 inhibition | - | 0.6931 | 69.31% |
| CYP2C8 inhibition | - | 0.8704 | 87.04% |
| CYP inhibitory promiscuity | - | 0.9410 | 94.10% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4449 | 44.49% |
| Eye corrosion | - | 0.9802 | 98.02% |
| Eye irritation | - | 0.8993 | 89.93% |
| Skin irritation | - | 0.7309 | 73.09% |
| Skin corrosion | - | 0.8895 | 88.95% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7702 | 77.02% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.7375 | 73.75% |
| skin sensitisation | - | 0.7948 | 79.48% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.8132 | 81.32% |
| Acute Oral Toxicity (c) | III | 0.5637 | 56.37% |
| Estrogen receptor binding | + | 0.6317 | 63.17% |
| Androgen receptor binding | + | 0.5874 | 58.74% |
| Thyroid receptor binding | - | 0.5081 | 50.81% |
| Glucocorticoid receptor binding | + | 0.6920 | 69.20% |
| Aromatase binding | - | 0.6333 | 63.33% |
| PPAR gamma | + | 0.5868 | 58.68% |
| Honey bee toxicity | - | 0.6462 | 64.62% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9091 | 90.91% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.82% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.36% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.79% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.19% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.76% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.50% | 99.23% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.49% | 96.77% |
| CHEMBL4072 | P07858 | Cathepsin B | 86.84% | 93.67% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 85.06% | 97.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.50% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.81% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.81% | 97.14% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.76% | 85.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.26% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.36% | 85.14% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 80.19% | 95.64% |
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 | 21722762 |
| LOTUS | LTS0267552 |
| wikiData | Q105131214 |