CID 9904563
| Internal ID | 4ecb7b32-241a-46b9-90c7-6a9411ddcbe9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | [(4aR,5R,6R,7S)-7-hydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate |
| SMILES (Canonical) | CC1C(C(C=C2C1(CC3=C(C(=O)OC3=C2)C)C)O)OC(=O)C |
| SMILES (Isomeric) | C[C@H]1[C@H]([C@H](C=C2[C@@]1(CC3=C(C(=O)OC3=C2)C)C)O)OC(=O)C |
| InChI | InChI=1S/C17H20O5/c1-8-12-7-17(4)9(2)15(21-10(3)18)13(19)5-11(17)6-14(12)22-16(8)20/h5-6,9,13,15,19H,7H2,1-4H3/t9-,13-,15+,17+/m0/s1 |
| InChI Key | BVVRFLKHDORYLD-SSLUWCKPSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C17H20O5 |
| Molecular Weight | 304.34 g/mol |
| Exact Mass | 304.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 2.02 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| CHEMBL52467 |
| SCHEMBL12886118 |
| [(4Ar,5R,6R,7S)-7-hydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9943 | 99.43% |
| Caco-2 | + | 0.6731 | 67.31% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6515 | 65.15% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8653 | 86.53% |
| OATP1B3 inhibitior | + | 0.8770 | 87.70% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7642 | 76.42% |
| P-glycoprotein inhibitior | - | 0.7784 | 77.84% |
| P-glycoprotein substrate | - | 0.8172 | 81.72% |
| CYP3A4 substrate | + | 0.6233 | 62.33% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9000 | 90.00% |
| CYP3A4 inhibition | - | 0.7244 | 72.44% |
| CYP2C9 inhibition | - | 0.8573 | 85.73% |
| CYP2C19 inhibition | - | 0.9174 | 91.74% |
| CYP2D6 inhibition | - | 0.9079 | 90.79% |
| CYP1A2 inhibition | - | 0.5309 | 53.09% |
| CYP2C8 inhibition | - | 0.8085 | 80.85% |
| CYP inhibitory promiscuity | - | 0.7031 | 70.31% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Danger | 0.4059 | 40.59% |
| Eye corrosion | - | 0.9837 | 98.37% |
| Eye irritation | - | 0.9057 | 90.57% |
| Skin irritation | - | 0.5389 | 53.89% |
| Skin corrosion | - | 0.9327 | 93.27% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5552 | 55.52% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.5507 | 55.07% |
| skin sensitisation | - | 0.6973 | 69.73% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.4703 | 47.03% |
| Acute Oral Toxicity (c) | III | 0.5813 | 58.13% |
| Estrogen receptor binding | + | 0.6092 | 60.92% |
| Androgen receptor binding | + | 0.5636 | 56.36% |
| Thyroid receptor binding | - | 0.6280 | 62.80% |
| Glucocorticoid receptor binding | + | 0.5617 | 56.17% |
| Aromatase binding | - | 0.6413 | 64.13% |
| PPAR gamma | + | 0.5538 | 55.38% |
| Honey bee toxicity | - | 0.7658 | 76.58% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6750 | 67.50% |
| Fish aquatic toxicity | + | 0.9920 | 99.20% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.57% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.79% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.44% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.43% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.12% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.02% | 85.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.55% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.07% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.43% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.76% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.45% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.12% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.41% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.31% | 90.17% |
| CHEMBL5028 | O14672 | ADAM10 | 81.02% | 97.50% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.16% | 94.80% |
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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| PubChem | 9904563 |
| LOTUS | LTS0021092 |
| wikiData | Q77280963 |