2-[6-(2-Carboxyethyl)-2-hydroxy-7-(3-hydroxyprop-1-en-2-yl)-3a,6,9b-trimethyl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid
| Internal ID | 3cc12d1c-dd4a-46bc-a747-f0dc29c39006 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 2-[6-(2-carboxyethyl)-2-hydroxy-7-(3-hydroxyprop-1-en-2-yl)-3a,6,9b-trimethyl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid |
| SMILES (Canonical) | CC(C)C(=C)CCC(C1C(CC2(C1(CC=C3C2=CCC(C3(C)CCC(=O)O)C(=C)CO)C)C)O)C(=O)O |
| SMILES (Isomeric) | CC(C)C(=C)CCC(C1C(CC2(C1(CC=C3C2=CCC(C3(C)CCC(=O)O)C(=C)CO)C)C)O)C(=O)O |
| InChI | InChI=1S/C31H46O6/c1-18(2)19(3)8-9-21(28(36)37)27-25(33)16-31(7)24-11-10-22(20(4)17-32)29(5,14-13-26(34)35)23(24)12-15-30(27,31)6/h11-12,18,21-22,25,27,32-33H,3-4,8-10,13-17H2,1-2,5-7H3,(H,34,35)(H,36,37) |
| InChI Key | RBBCMULWYWYPHY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H46O6 |
| Molecular Weight | 514.70 g/mol |
| Exact Mass | 514.32943918 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 5.77 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of 2-[6-(2-Carboxyethyl)-2-hydroxy-7-(3-hydroxyprop-1-en-2-yl)-3a,6,9b-trimethyl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ad0c5a90-8026-11ee-aad8-d5883bd2daa0.jpg "2D Structure of 2-[6-(2-Carboxyethyl)-2-hydroxy-7-(3-hydroxyprop-1-en-2-yl)-3a,6,9b-trimethyl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9906 | 99.06% |
| Caco-2 | - | 0.5181 | 51.81% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8818 | 88.18% |
| OATP2B1 inhibitior | - | 0.7125 | 71.25% |
| OATP1B1 inhibitior | + | 0.8555 | 85.55% |
| OATP1B3 inhibitior | - | 0.2587 | 25.87% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.6378 | 63.78% |
| BSEP inhibitior | + | 0.7876 | 78.76% |
| P-glycoprotein inhibitior | - | 0.4470 | 44.70% |
| P-glycoprotein substrate | + | 0.5557 | 55.57% |
| CYP3A4 substrate | + | 0.6523 | 65.23% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8768 | 87.68% |
| CYP3A4 inhibition | - | 0.7649 | 76.49% |
| CYP2C9 inhibition | - | 0.8937 | 89.37% |
| CYP2C19 inhibition | - | 0.9601 | 96.01% |
| CYP2D6 inhibition | - | 0.9459 | 94.59% |
| CYP1A2 inhibition | - | 0.9442 | 94.42% |
| CYP2C8 inhibition | - | 0.5733 | 57.33% |
| CYP inhibitory promiscuity | - | 0.8830 | 88.30% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7164 | 71.64% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.9290 | 92.90% |
| Skin irritation | + | 0.6110 | 61.10% |
| Skin corrosion | - | 0.9556 | 95.56% |
| Ames mutagenesis | - | 0.7278 | 72.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6005 | 60.05% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8389 | 83.89% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.7699 | 76.99% |
| Acute Oral Toxicity (c) | III | 0.8110 | 81.10% |
| Estrogen receptor binding | + | 0.6997 | 69.97% |
| Androgen receptor binding | + | 0.7407 | 74.07% |
| Thyroid receptor binding | + | 0.6049 | 60.49% |
| Glucocorticoid receptor binding | + | 0.7246 | 72.46% |
| Aromatase binding | + | 0.6412 | 64.12% |
| PPAR gamma | + | 0.5295 | 52.95% |
| Honey bee toxicity | - | 0.7722 | 77.22% |
| Biodegradation | - | 0.9500 | 95.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.96% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.22% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.96% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.46% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.51% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.70% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.21% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.99% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.50% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.45% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.36% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.89% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.22% | 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 | 85110434 |
| LOTUS | LTS0109977 |
| wikiData | Q104196427 |