6-(7-Hydroxy-6,6,10,14,18-pentamethyl-13,17-dioxo-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-11-en-15-yl)-2-methyl-4-oxoheptanoic acid
| Internal ID | 63fe939a-a70d-410f-84fc-16b82d2f1b5a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 6-(7-hydroxy-6,6,10,14,18-pentamethyl-13,17-dioxo-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-11-en-15-yl)-2-methyl-4-oxoheptanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H42O7/c1-15(10-17(31)11-16(2)25(35)36)18-12-23(34)29(7)28(18,6)22(33)13-20-27(5)9-8-21(32)26(3,4)19(27)14-24-30(20,29)37-24/h13,15-16,18-19,21,24,32H,8-12,14H2,1-7H3,(H,35,36) |
| InChI Key | GMHGOWUWKOOSRY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H42O7 |
| Molecular Weight | 514.60 g/mol |
| Exact Mass | 514.29305367 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 4.15 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 6-(7-Hydroxy-6,6,10,14,18-pentamethyl-13,17-dioxo-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-11-en-15-yl)-2-methyl-4-oxoheptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/f7a9eb80-8632-11ee-b3b7-87cdd677f460.jpg "2D Structure of 6-(7-Hydroxy-6,6,10,14,18-pentamethyl-13,17-dioxo-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-11-en-15-yl)-2-methyl-4-oxoheptanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9867 | 98.67% |
| Caco-2 | - | 0.6583 | 65.83% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7495 | 74.95% |
| OATP2B1 inhibitior | - | 0.7132 | 71.32% |
| OATP1B1 inhibitior | + | 0.8557 | 85.57% |
| OATP1B3 inhibitior | + | 0.9028 | 90.28% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6282 | 62.82% |
| BSEP inhibitior | + | 0.5521 | 55.21% |
| P-glycoprotein inhibitior | + | 0.6470 | 64.70% |
| P-glycoprotein substrate | - | 0.5361 | 53.61% |
| CYP3A4 substrate | + | 0.6790 | 67.90% |
| CYP2C9 substrate | - | 0.8060 | 80.60% |
| CYP2D6 substrate | - | 0.8791 | 87.91% |
| CYP3A4 inhibition | - | 0.6173 | 61.73% |
| CYP2C9 inhibition | - | 0.7214 | 72.14% |
| CYP2C19 inhibition | - | 0.8540 | 85.40% |
| CYP2D6 inhibition | - | 0.9546 | 95.46% |
| CYP1A2 inhibition | - | 0.7565 | 75.65% |
| CYP2C8 inhibition | + | 0.5073 | 50.73% |
| CYP inhibitory promiscuity | - | 0.9043 | 90.43% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6070 | 60.70% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.9369 | 93.69% |
| Skin irritation | + | 0.5495 | 54.95% |
| Skin corrosion | - | 0.9248 | 92.48% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6639 | 66.39% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.6166 | 61.66% |
| skin sensitisation | - | 0.7673 | 76.73% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.6644 | 66.44% |
| Acute Oral Toxicity (c) | I | 0.5767 | 57.67% |
| Estrogen receptor binding | + | 0.6579 | 65.79% |
| Androgen receptor binding | + | 0.7605 | 76.05% |
| Thyroid receptor binding | + | 0.6022 | 60.22% |
| Glucocorticoid receptor binding | + | 0.8110 | 81.10% |
| Aromatase binding | + | 0.7838 | 78.38% |
| PPAR gamma | + | 0.6194 | 61.94% |
| Honey bee toxicity | - | 0.7742 | 77.42% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9953 | 99.53% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.57% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.12% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.70% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.17% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.93% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.95% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.42% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.16% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.41% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.35% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.33% | 99.23% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 85.72% | 88.84% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.27% | 95.93% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.20% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.82% | 89.00% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 82.94% | 95.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.91% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.22% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.76% | 86.33% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.60% | 85.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.57% | 93.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.16% | 96.38% |
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 | 163064666 |
| LOTUS | LTS0158612 |
| wikiData | Q104167292 |