7alpha,10alpha-Dihydroxy-1beta-methoxyeremophil-11(13)-en-12,8beta-olide
| Internal ID | fef3b885-5abd-4025-8399-b58cba691473 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (3aS,4aR,5S,8R,8aR,9aR)-3a,8a-dihydroxy-8-methoxy-4a,5-dimethyl-3-methylidene-5,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H24O5/c1-9-5-6-11(20-4)16(19)7-12-15(18,8-14(9,16)3)10(2)13(17)21-12/h9,11-12,18-19H,2,5-8H2,1,3-4H3/t9-,11+,12+,14+,15-,16-/m0/s1 |
| InChI Key | BWYFZWWPWDWCAY-HFTAAXPDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H24O5 |
| Molecular Weight | 296.36 g/mol |
| Exact Mass | 296.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.18 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| (3aS,4aR,5S,8R,8aR,9aR)-3a,8a-dihydroxy-8-methoxy-4a,5-dimethyl-3-methylidene-5,6,7,8,9,9a-hexahydro-4H-benzo(f)(1)benzofuran-2-one |
| (3aS,4aR,5S,8R,8aR,9aR)-3a,8a-dihydroxy-8-methoxy-4a,5-dimethyl-3-methylidene-5,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one |
| RefChem:106585 |
| CHEMBL1099250 |
| CHEBI:200129 |
| (3aS,4aR,5S,8R,8aR,9aR)-3a,8a-dihydroxy-8-methoxy-4a,5-dimethyl-3-methylidene-5,6,7,8,9,9a-hexahydro-4H-benzo[][1]benzouran-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9859 | 98.59% |
| Caco-2 | + | 0.6524 | 65.24% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6528 | 65.28% |
| OATP2B1 inhibitior | - | 0.8545 | 85.45% |
| OATP1B1 inhibitior | + | 0.9300 | 93.00% |
| OATP1B3 inhibitior | + | 0.8162 | 81.62% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6821 | 68.21% |
| BSEP inhibitior | - | 0.9217 | 92.17% |
| P-glycoprotein inhibitior | - | 0.8695 | 86.95% |
| P-glycoprotein substrate | - | 0.8157 | 81.57% |
| CYP3A4 substrate | + | 0.6348 | 63.48% |
| CYP2C9 substrate | - | 0.7865 | 78.65% |
| CYP2D6 substrate | - | 0.8657 | 86.57% |
| CYP3A4 inhibition | - | 0.5300 | 53.00% |
| CYP2C9 inhibition | - | 0.7905 | 79.05% |
| CYP2C19 inhibition | - | 0.7255 | 72.55% |
| CYP2D6 inhibition | - | 0.9452 | 94.52% |
| CYP1A2 inhibition | - | 0.5566 | 55.66% |
| CYP2C8 inhibition | - | 0.8761 | 87.61% |
| CYP inhibitory promiscuity | - | 0.9033 | 90.33% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5312 | 53.12% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.8658 | 86.58% |
| Skin irritation | + | 0.5810 | 58.10% |
| Skin corrosion | - | 0.9267 | 92.67% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4756 | 47.56% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5274 | 52.74% |
| skin sensitisation | - | 0.8414 | 84.14% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.5814 | 58.14% |
| Acute Oral Toxicity (c) | I | 0.4439 | 44.39% |
| Estrogen receptor binding | + | 0.5765 | 57.65% |
| Androgen receptor binding | - | 0.4885 | 48.85% |
| Thyroid receptor binding | + | 0.6395 | 63.95% |
| Glucocorticoid receptor binding | + | 0.5908 | 59.08% |
| Aromatase binding | + | 0.7140 | 71.40% |
| PPAR gamma | - | 0.5264 | 52.64% |
| Honey bee toxicity | - | 0.8689 | 86.89% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9886 | 98.86% |
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 | 95.07% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.08% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.93% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.69% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.00% | 97.14% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.50% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.43% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.66% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.49% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.27% | 92.94% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.66% | 82.69% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.11% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.03% | 95.89% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.22% | 97.05% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.97% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.58% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.36% | 96.43% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.34% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.84% | 98.95% |
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 | 46211046 |
| LOTUS | LTS0104664 |
| wikiData | Q75069360 |