4-Hydroxy-6-[3-hydroxy-10-(3-methoxy-3-oxopropyl)-2,6,10-trimethyl-7-oxo-11-prop-1-en-2-yl-14-oxatetracyclo[7.5.0.01,13.02,6]tetradec-8-en-5-yl]-2-methylhept-5-enoic acid
| Internal ID | 1a9501f3-5516-43fd-9bd6-411a3534ac6c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 4-hydroxy-6-[3-hydroxy-10-(3-methoxy-3-oxopropyl)-2,6,10-trimethyl-7-oxo-11-prop-1-en-2-yl-14-oxatetracyclo[7.5.0.01,13.02,6]tetradec-8-en-5-yl]-2-methylhept-5-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H44O8/c1-16(2)20-14-25-31(39-25)22(28(20,5)10-9-26(35)38-8)15-23(33)29(6)21(13-24(34)30(29,31)7)17(3)11-19(32)12-18(4)27(36)37/h11,15,18-21,24-25,32,34H,1,9-10,12-14H2,2-8H3,(H,36,37) |
| InChI Key | NIGRBWYNYOEGOL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H44O8 |
| Molecular Weight | 544.70 g/mol |
| Exact Mass | 544.30361836 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 4.00 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 4-Hydroxy-6-[3-hydroxy-10-(3-methoxy-3-oxopropyl)-2,6,10-trimethyl-7-oxo-11-prop-1-en-2-yl-14-oxatetracyclo[7.5.0.01,13.02,6]tetradec-8-en-5-yl]-2-methylhept-5-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/38416910-820e-11ee-8a7f-0bc6dd54182c.jpg "2D Structure of 4-Hydroxy-6-[3-hydroxy-10-(3-methoxy-3-oxopropyl)-2,6,10-trimethyl-7-oxo-11-prop-1-en-2-yl-14-oxatetracyclo[7.5.0.01,13.02,6]tetradec-8-en-5-yl]-2-methylhept-5-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9874 | 98.74% |
| Caco-2 | - | 0.7464 | 74.64% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6700 | 67.00% |
| OATP2B1 inhibitior | - | 0.7166 | 71.66% |
| OATP1B1 inhibitior | + | 0.8414 | 84.14% |
| OATP1B3 inhibitior | + | 0.9077 | 90.77% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7553 | 75.53% |
| BSEP inhibitior | + | 0.7614 | 76.14% |
| P-glycoprotein inhibitior | + | 0.6691 | 66.91% |
| P-glycoprotein substrate | + | 0.7246 | 72.46% |
| CYP3A4 substrate | + | 0.6843 | 68.43% |
| CYP2C9 substrate | - | 0.8128 | 81.28% |
| CYP2D6 substrate | - | 0.8854 | 88.54% |
| CYP3A4 inhibition | - | 0.5436 | 54.36% |
| CYP2C9 inhibition | - | 0.6871 | 68.71% |
| CYP2C19 inhibition | - | 0.8390 | 83.90% |
| CYP2D6 inhibition | - | 0.9530 | 95.30% |
| CYP1A2 inhibition | - | 0.7041 | 70.41% |
| CYP2C8 inhibition | + | 0.5741 | 57.41% |
| CYP inhibitory promiscuity | - | 0.9262 | 92.62% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6473 | 64.73% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.9243 | 92.43% |
| Skin irritation | - | 0.5498 | 54.98% |
| Skin corrosion | - | 0.9293 | 92.93% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6123 | 61.23% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.5762 | 57.62% |
| skin sensitisation | - | 0.8200 | 82.00% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | I | 0.2966 | 29.66% |
| Estrogen receptor binding | + | 0.6908 | 69.08% |
| Androgen receptor binding | + | 0.7483 | 74.83% |
| Thyroid receptor binding | + | 0.5808 | 58.08% |
| Glucocorticoid receptor binding | + | 0.7955 | 79.55% |
| Aromatase binding | + | 0.7403 | 74.03% |
| PPAR gamma | + | 0.6042 | 60.42% |
| Honey bee toxicity | - | 0.7081 | 70.81% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9939 | 99.39% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.73% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.52% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.15% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.92% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.59% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.36% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.83% | 91.49% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.69% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.60% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.75% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.37% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.80% | 96.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.87% | 91.07% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.82% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.78% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.09% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.99% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.68% | 97.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.10% | 94.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.68% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.20% | 95.89% |
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 | 73819188 |
| LOTUS | LTS0218352 |
| wikiData | Q104172530 |