6-[6-(2-Carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-2-methyl-3-methylidene-4-oxoheptanoic acid
| Internal ID | 6b636089-9d69-4c07-8239-54ba46bab7f7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 6-[6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-2-methyl-3-methylidene-4-oxoheptanoic acid |
| SMILES (Canonical) | CC(CC(=O)C(=C)C(C)C(=O)O)C1CCC2(C1(CC=C3C2=CCC(C3(C)CCC(=O)O)C(=C)C)C)C |
| SMILES (Isomeric) | CC(CC(=O)C(=C)C(C)C(=O)O)C1CCC2(C1(CC=C3C2=CCC(C3(C)CCC(=O)O)C(=C)C)C)C |
| InChI | InChI=1S/C31H44O5/c1-18(2)22-9-10-25-24(29(22,6)14-13-27(33)34)12-16-30(7)23(11-15-31(25,30)8)19(3)17-26(32)20(4)21(5)28(35)36/h10,12,19,21-23H,1,4,9,11,13-17H2,2-3,5-8H3,(H,33,34)(H,35,36) |
| InChI Key | ZJMBUNAZIDNVOV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H44O5 |
| Molecular Weight | 496.70 g/mol |
| Exact Mass | 496.31887450 g/mol |
| Topological Polar Surface Area (TPSA) | 91.70 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 7.00 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 6-[6-(2-Carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-2-methyl-3-methylidene-4-oxoheptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/429c1380-881e-11ee-9216-9f4f5b574e67.jpg "2D Structure of 6-[6-(2-Carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-2-methyl-3-methylidene-4-oxoheptanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9916 | 99.16% |
| Caco-2 | - | 0.6187 | 61.87% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7509 | 75.09% |
| OATP2B1 inhibitior | - | 0.7148 | 71.48% |
| OATP1B1 inhibitior | + | 0.8515 | 85.15% |
| OATP1B3 inhibitior | + | 0.7934 | 79.34% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6303 | 63.03% |
| BSEP inhibitior | + | 0.8268 | 82.68% |
| P-glycoprotein inhibitior | + | 0.6486 | 64.86% |
| P-glycoprotein substrate | + | 0.5576 | 55.76% |
| CYP3A4 substrate | + | 0.6480 | 64.80% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8928 | 89.28% |
| CYP3A4 inhibition | - | 0.7172 | 71.72% |
| CYP2C9 inhibition | - | 0.9067 | 90.67% |
| CYP2C19 inhibition | - | 0.9547 | 95.47% |
| CYP2D6 inhibition | - | 0.9564 | 95.64% |
| CYP1A2 inhibition | - | 0.9165 | 91.65% |
| CYP2C8 inhibition | - | 0.5868 | 58.68% |
| CYP inhibitory promiscuity | - | 0.9052 | 90.52% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6810 | 68.10% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.9333 | 93.33% |
| Skin irritation | + | 0.5480 | 54.80% |
| Skin corrosion | - | 0.9612 | 96.12% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4569 | 45.69% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5981 | 59.81% |
| skin sensitisation | - | 0.6013 | 60.13% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7239 | 72.39% |
| Acute Oral Toxicity (c) | III | 0.5984 | 59.84% |
| Estrogen receptor binding | + | 0.6466 | 64.66% |
| Androgen receptor binding | + | 0.7201 | 72.01% |
| Thyroid receptor binding | + | 0.6611 | 66.11% |
| Glucocorticoid receptor binding | + | 0.7769 | 77.69% |
| Aromatase binding | + | 0.7065 | 70.65% |
| PPAR gamma | + | 0.6243 | 62.43% |
| Honey bee toxicity | - | 0.7684 | 76.84% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.16% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.35% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.22% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.11% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.67% | 90.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.29% | 83.82% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.50% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.40% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.35% | 100.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.31% | 95.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.71% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.05% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.85% | 97.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.17% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73019604 |
| LOTUS | LTS0194038 |
| wikiData | Q104202463 |