2-[(3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid
| Internal ID | 2f9293b3-9e8d-40df-8743-3cb20f2d0bff |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 2-[(3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid |
| SMILES (Canonical) | CC(C)C(=C)CCC(C1CCC2(C1(CC=C3C2=CCC(C3(C)CCC(=O)O)C(=C)C)C)C)C(=O)O |
| SMILES (Isomeric) | CC(C)C(=C)CCC([C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C)C(=O)O |
| InChI | InChI=1S/C31H46O4/c1-19(2)21(5)9-10-22(28(34)35)24-13-17-31(8)26-12-11-23(20(3)4)29(6,16-15-27(32)33)25(26)14-18-30(24,31)7/h12,14,19,22-24H,3,5,9-11,13,15-18H2,1-2,4,6-8H3,(H,32,33)(H,34,35)/t22?,23-,24+,29-,30+,31-/m0/s1 |
| InChI Key | QFVFCBZDUKVXLR-MWBYVGETSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H46O4 |
| Molecular Weight | 482.70 g/mol |
| Exact Mass | 482.33960994 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 7.80 |
| Atomic LogP (AlogP) | 7.83 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| NSC-736357 |
![2D Structure of 2-[(3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/b3f9b7c0-871e-11ee-8f9b-e9fe3ed16535.jpg "2D Structure of 2-[(3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9882 | 98.82% |
| Caco-2 | + | 0.6160 | 61.60% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7678 | 76.78% |
| OATP2B1 inhibitior | - | 0.5742 | 57.42% |
| OATP1B1 inhibitior | + | 0.8664 | 86.64% |
| OATP1B3 inhibitior | - | 0.4528 | 45.28% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6032 | 60.32% |
| BSEP inhibitior | + | 0.8081 | 80.81% |
| P-glycoprotein inhibitior | + | 0.6179 | 61.79% |
| P-glycoprotein substrate | + | 0.5582 | 55.82% |
| CYP3A4 substrate | + | 0.6528 | 65.28% |
| CYP2C9 substrate | - | 0.6168 | 61.68% |
| CYP2D6 substrate | - | 0.8908 | 89.08% |
| CYP3A4 inhibition | - | 0.8056 | 80.56% |
| CYP2C9 inhibition | - | 0.8746 | 87.46% |
| CYP2C19 inhibition | - | 0.9201 | 92.01% |
| CYP2D6 inhibition | - | 0.9545 | 95.45% |
| CYP1A2 inhibition | - | 0.8899 | 88.99% |
| CYP2C8 inhibition | - | 0.5973 | 59.73% |
| CYP inhibitory promiscuity | - | 0.8689 | 86.89% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.7156 | 71.56% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9282 | 92.82% |
| Skin irritation | - | 0.5232 | 52.32% |
| Skin corrosion | - | 0.9598 | 95.98% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5595 | 55.95% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5429 | 54.29% |
| skin sensitisation | + | 0.5775 | 57.75% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7392 | 73.92% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7572 | 75.72% |
| Acute Oral Toxicity (c) | III | 0.6603 | 66.03% |
| Estrogen receptor binding | + | 0.6698 | 66.98% |
| Androgen receptor binding | + | 0.7388 | 73.88% |
| Thyroid receptor binding | + | 0.7008 | 70.08% |
| Glucocorticoid receptor binding | + | 0.7541 | 75.41% |
| Aromatase binding | + | 0.6561 | 65.61% |
| PPAR gamma | + | 0.5693 | 56.93% |
| Honey bee toxicity | - | 0.7973 | 79.73% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.8500 | 85.00% |
| 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 | 99.08% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.59% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.62% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.43% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.50% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.87% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.55% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.40% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.33% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.82% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.59% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.95% | 96.61% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.20% | 96.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.77% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 16757534 |
| LOTUS | LTS0202234 |
| wikiData | Q105219796 |