2-[6-(2-Carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid
| Internal ID | 5dee8212-f805-47ff-83f9-ef238aa8da63 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 2-[6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H46O5/c1-18(2)20(5)9-10-21(28(35)36)27-25(32)17-31(8)24-12-11-22(19(3)4)29(6,15-14-26(33)34)23(24)13-16-30(27,31)7/h11-12,18,21-22,25,27,32H,3,5,9-10,13-17H2,1-2,4,6-8H3,(H,33,34)(H,35,36) |
| InChI Key | HYCQUZBUDTVVSJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H46O5 |
| Molecular Weight | 498.70 g/mol |
| Exact Mass | 498.33452456 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 6.80 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 2-[6-(2-Carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/a20be590-85ba-11ee-ac49-8daefc258707.jpg "2D Structure of 2-[6-(2-Carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9919 | 99.19% |
| Caco-2 | + | 0.5397 | 53.97% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8561 | 85.61% |
| OATP2B1 inhibitior | - | 0.7144 | 71.44% |
| OATP1B1 inhibitior | + | 0.8324 | 83.24% |
| OATP1B3 inhibitior | - | 0.5674 | 56.74% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6282 | 62.82% |
| BSEP inhibitior | + | 0.8651 | 86.51% |
| P-glycoprotein inhibitior | + | 0.6113 | 61.13% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6740 | 67.40% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8746 | 87.46% |
| CYP3A4 inhibition | - | 0.7946 | 79.46% |
| CYP2C9 inhibition | - | 0.9225 | 92.25% |
| CYP2C19 inhibition | - | 0.9462 | 94.62% |
| CYP2D6 inhibition | - | 0.9583 | 95.83% |
| CYP1A2 inhibition | - | 0.9483 | 94.83% |
| CYP2C8 inhibition | - | 0.5844 | 58.44% |
| CYP inhibitory promiscuity | - | 0.8942 | 89.42% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7204 | 72.04% |
| Eye corrosion | - | 0.9945 | 99.45% |
| Eye irritation | - | 0.9282 | 92.82% |
| Skin irritation | + | 0.6903 | 69.03% |
| Skin corrosion | - | 0.9477 | 94.77% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5854 | 58.54% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5054 | 50.54% |
| skin sensitisation | - | 0.6561 | 65.61% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.8895 | 88.95% |
| Acute Oral Toxicity (c) | III | 0.6127 | 61.27% |
| Estrogen receptor binding | + | 0.6560 | 65.60% |
| Androgen receptor binding | + | 0.6817 | 68.17% |
| Thyroid receptor binding | + | 0.6446 | 64.46% |
| Glucocorticoid receptor binding | + | 0.7403 | 74.03% |
| Aromatase binding | + | 0.6927 | 69.27% |
| PPAR gamma | + | 0.6124 | 61.24% |
| Honey bee toxicity | - | 0.8093 | 80.93% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.8200 | 82.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.10% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.01% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.90% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.14% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.12% | 85.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.52% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.52% | 97.25% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.51% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.96% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.91% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.89% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.76% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.78% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.63% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.43% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.39% | 95.50% |
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 | 75068684 |
| LOTUS | LTS0262452 |
| wikiData | Q104168509 |