Methyl 3-[3-hydroxy-2,6,10-trimethyl-5-[1-(4-methyl-5-oxooxolan-2-yl)prop-1-en-2-yl]-7-oxo-11-prop-1-en-2-yl-14-oxatetracyclo[7.5.0.01,13.02,6]tetradec-8-en-10-yl]propanoate
| Internal ID | ed04b300-2bd2-4a54-8764-0f619b4bb157 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | methyl 3-[3-hydroxy-2,6,10-trimethyl-5-[1-(4-methyl-5-oxooxolan-2-yl)prop-1-en-2-yl]-7-oxo-11-prop-1-en-2-yl-14-oxatetracyclo[7.5.0.01,13.02,6]tetradec-8-en-10-yl]propanoate |
| SMILES (Canonical) | CC1CC(OC1=O)C=C(C)C2CC(C3(C2(C(=O)C=C4C35C(O5)CC(C4(C)CCC(=O)OC)C(=C)C)C)C)O |
| SMILES (Isomeric) | CC1CC(OC1=O)C=C(C)C2CC(C3(C2(C(=O)C=C4C35C(O5)CC(C4(C)CCC(=O)OC)C(=C)C)C)C)O |
| InChI | InChI=1S/C31H42O7/c1-16(2)20-14-25-31(38-25)22(28(20,5)10-9-26(34)36-8)15-23(32)29(6)21(13-24(33)30(29,31)7)17(3)11-19-12-18(4)27(35)37-19/h11,15,18-21,24-25,33H,1,9-10,12-14H2,2-8H3 |
| InChI Key | XMYLZWSISVUIGW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H42O7 |
| Molecular Weight | 526.70 g/mol |
| Exact Mass | 526.29305367 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.48 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of Methyl 3-[3-hydroxy-2,6,10-trimethyl-5-[1-(4-methyl-5-oxooxolan-2-yl)prop-1-en-2-yl]-7-oxo-11-prop-1-en-2-yl-14-oxatetracyclo[7.5.0.01,13.02,6]tetradec-8-en-10-yl]propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/a2766f70-876b-11ee-ad65-2fde13699872.jpg "2D Structure of Methyl 3-[3-hydroxy-2,6,10-trimethyl-5-[1-(4-methyl-5-oxooxolan-2-yl)prop-1-en-2-yl]-7-oxo-11-prop-1-en-2-yl-14-oxatetracyclo[7.5.0.01,13.02,6]tetradec-8-en-10-yl]propanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9877 | 98.77% |
| Caco-2 | - | 0.6892 | 68.92% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6810 | 68.10% |
| OATP2B1 inhibitior | - | 0.7198 | 71.98% |
| OATP1B1 inhibitior | + | 0.8539 | 85.39% |
| OATP1B3 inhibitior | + | 0.9373 | 93.73% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6521 | 65.21% |
| BSEP inhibitior | + | 0.8215 | 82.15% |
| P-glycoprotein inhibitior | + | 0.7578 | 75.78% |
| P-glycoprotein substrate | + | 0.7530 | 75.30% |
| CYP3A4 substrate | + | 0.7033 | 70.33% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8855 | 88.55% |
| CYP3A4 inhibition | + | 0.5315 | 53.15% |
| CYP2C9 inhibition | - | 0.7583 | 75.83% |
| CYP2C19 inhibition | - | 0.8757 | 87.57% |
| CYP2D6 inhibition | - | 0.9458 | 94.58% |
| CYP1A2 inhibition | - | 0.7128 | 71.28% |
| CYP2C8 inhibition | + | 0.6295 | 62.95% |
| CYP inhibitory promiscuity | - | 0.9282 | 92.82% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5035 | 50.35% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9224 | 92.24% |
| Skin irritation | - | 0.5325 | 53.25% |
| Skin corrosion | - | 0.9104 | 91.04% |
| Ames mutagenesis | - | 0.5954 | 59.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5350 | 53.50% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.6171 | 61.71% |
| skin sensitisation | - | 0.8122 | 81.22% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.6002 | 60.02% |
| Acute Oral Toxicity (c) | I | 0.3205 | 32.05% |
| Estrogen receptor binding | + | 0.6612 | 66.12% |
| Androgen receptor binding | + | 0.7564 | 75.64% |
| Thyroid receptor binding | + | 0.6051 | 60.51% |
| Glucocorticoid receptor binding | + | 0.8110 | 81.10% |
| Aromatase binding | + | 0.7043 | 70.43% |
| PPAR gamma | + | 0.5823 | 58.23% |
| Honey bee toxicity | - | 0.6501 | 65.01% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9927 | 99.27% |
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 | 99.19% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.46% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.39% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.41% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.71% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.64% | 91.49% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.15% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.99% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.40% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.39% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.01% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.97% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.88% | 91.07% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.26% | 94.45% |
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 | 162814104 |
| LOTUS | LTS0055201 |
| wikiData | Q104201151 |