Americanolide D
| Internal ID | 1c9bfeea-a7a3-4107-be9c-5edf2ac8acb2 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | (3aS,5R,5aS)-1,5,8-trimethyl-4,5,5a,6,7,9-hexahydro-3aH-azuleno[6,5-b]furan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20O2/c1-8-4-5-11-9(2)6-14-13(7-12(8)11)10(3)15(16)17-14/h9,11,14H,4-7H2,1-3H3/t9-,11+,14+/m1/s1 |
| InChI Key | GJFWUKNHFPKSRX-PUYPPJJSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H20O2 |
| Molecular Weight | 232.32 g/mol |
| Exact Mass | 232.146329876 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 3.38 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| NSC686292 |
| CHEMBL454063 |
| NSC-686292 |
| NCI60_031037 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9973 | 99.73% |
| Caco-2 | + | 0.9474 | 94.74% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4110 | 41.10% |
| OATP2B1 inhibitior | - | 0.8478 | 84.78% |
| OATP1B1 inhibitior | + | 0.9185 | 91.85% |
| OATP1B3 inhibitior | + | 0.9653 | 96.53% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.7638 | 76.38% |
| P-glycoprotein inhibitior | - | 0.8381 | 83.81% |
| P-glycoprotein substrate | - | 0.8777 | 87.77% |
| CYP3A4 substrate | + | 0.5623 | 56.23% |
| CYP2C9 substrate | - | 0.8201 | 82.01% |
| CYP2D6 substrate | - | 0.8778 | 87.78% |
| CYP3A4 inhibition | - | 0.8061 | 80.61% |
| CYP2C9 inhibition | - | 0.9232 | 92.32% |
| CYP2C19 inhibition | - | 0.6791 | 67.91% |
| CYP2D6 inhibition | - | 0.9426 | 94.26% |
| CYP1A2 inhibition | + | 0.7528 | 75.28% |
| CYP2C8 inhibition | - | 0.8799 | 87.99% |
| CYP inhibitory promiscuity | - | 0.8976 | 89.76% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5684 | 56.84% |
| Eye corrosion | - | 0.9388 | 93.88% |
| Eye irritation | - | 0.5572 | 55.72% |
| Skin irritation | + | 0.5194 | 51.94% |
| Skin corrosion | - | 0.9544 | 95.44% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3991 | 39.91% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.7500 | 75.00% |
| skin sensitisation | - | 0.5426 | 54.26% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.5555 | 55.55% |
| Acute Oral Toxicity (c) | III | 0.6093 | 60.93% |
| Estrogen receptor binding | - | 0.7617 | 76.17% |
| Androgen receptor binding | + | 0.5700 | 57.00% |
| Thyroid receptor binding | - | 0.5535 | 55.35% |
| Glucocorticoid receptor binding | + | 0.5499 | 54.99% |
| Aromatase binding | - | 0.8115 | 81.15% |
| PPAR gamma | - | 0.5584 | 55.84% |
| Honey bee toxicity | - | 0.8430 | 84.30% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9734 | 97.34% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.41% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.98% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.03% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.32% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.57% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.04% | 98.95% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.82% | 86.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.08% | 100.00% |
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 | 389712 |
| LOTUS | LTS0012049 |
| wikiData | Q105009367 |