NCGC00385206-01_C20H26O7_(3aR,4S,10Z,11aR)-10-(Hydroxymethyl)-6-methyl-3-methylene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl 3,4-dihydroxy-2-methylenebutanoate
| Internal ID | a6ee377a-9aff-40d9-b4ff-48a83a6c51a0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | [(3aR,4S,6Z,11aR)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 3,4-dihydroxy-2-methylidenebutanoate |
| SMILES (Canonical) | CC1=CCCC(=CC2C(C(C1)OC(=O)C(=C)C(CO)O)C(=C)C(=O)O2)CO |
| SMILES (Isomeric) | C/C/1=C/CCC(=C[C@@H]2[C@@H]([C@H](C1)OC(=O)C(=C)C(CO)O)C(=C)C(=O)O2)CO |
| InChI | InChI=1S/C20H26O7/c1-11-5-4-6-14(9-21)8-17-18(13(3)20(25)27-17)16(7-11)26-19(24)12(2)15(23)10-22/h5,8,15-18,21-23H,2-4,6-7,9-10H2,1H3/b11-5-,14-8?/t15?,16-,17+,18+/m0/s1 |
| InChI Key | ZTDFZLVUIVPZDU-YBNUWZKKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O7 |
| Molecular Weight | 378.40 g/mol |
| Exact Mass | 378.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 0.95 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| NCGC00385206-01_C20H26O7_(3aR,4S,10Z,11aR)-10-(Hydroxymethyl)-6-methyl-3-methylene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl 3,4-dihydroxy-2-methylenebutanoate |
![2D Structure of NCGC00385206-01_C20H26O7_(3aR,4S,10Z,11aR)-10-(Hydroxymethyl)-6-methyl-3-methylene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl 3,4-dihydroxy-2-methylenebutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/22683530-86ba-11ee-8a59-f5414f53e2b4.jpg "2D Structure of NCGC00385206-01_C20H26O7_(3aR,4S,10Z,11aR)-10-(Hydroxymethyl)-6-methyl-3-methylene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl 3,4-dihydroxy-2-methylenebutanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9020 | 90.20% |
| Caco-2 | - | 0.7249 | 72.49% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7668 | 76.68% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9157 | 91.57% |
| OATP1B3 inhibitior | + | 0.9567 | 95.67% |
| MATE1 inhibitior | - | 0.9012 | 90.12% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.8006 | 80.06% |
| P-glycoprotein inhibitior | - | 0.7176 | 71.76% |
| P-glycoprotein substrate | - | 0.6393 | 63.93% |
| CYP3A4 substrate | + | 0.6242 | 62.42% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8532 | 85.32% |
| CYP3A4 inhibition | - | 0.7494 | 74.94% |
| CYP2C9 inhibition | - | 0.8548 | 85.48% |
| CYP2C19 inhibition | - | 0.8106 | 81.06% |
| CYP2D6 inhibition | - | 0.9209 | 92.09% |
| CYP1A2 inhibition | - | 0.6146 | 61.46% |
| CYP2C8 inhibition | - | 0.5948 | 59.48% |
| CYP inhibitory promiscuity | - | 0.9643 | 96.43% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6746 | 67.46% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.8796 | 87.96% |
| Skin irritation | - | 0.6097 | 60.97% |
| Skin corrosion | - | 0.9371 | 93.71% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5790 | 57.90% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.9121 | 91.21% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5201 | 52.01% |
| Acute Oral Toxicity (c) | III | 0.5169 | 51.69% |
| Estrogen receptor binding | + | 0.5431 | 54.31% |
| Androgen receptor binding | - | 0.4901 | 49.01% |
| Thyroid receptor binding | - | 0.5751 | 57.51% |
| Glucocorticoid receptor binding | + | 0.6833 | 68.33% |
| Aromatase binding | + | 0.5521 | 55.21% |
| PPAR gamma | + | 0.6405 | 64.05% |
| Honey bee toxicity | - | 0.7570 | 75.70% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9709 | 97.09% |
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 | 96.53% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.58% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.02% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.90% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.48% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.74% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.80% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.54% | 83.82% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.42% | 96.47% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.91% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.97% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.91% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.21% | 89.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.20% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 138404438 |
| LOTUS | LTS0097391 |
| wikiData | Q104252629 |