3-[[(4aS,5R,6R,8aS)-6-bromo-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-4-hydroxybenzoic acid
| Internal ID | 4d649f14-91f0-42d1-8841-65c7f65b4199 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 3-[[(4aS,5R,6R,8aS)-6-bromo-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-4-hydroxybenzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H37BrO3/c1-17(2)7-6-13-27(5)23-11-8-18(3)21(26(23,4)14-12-24(27)28)16-20-15-19(25(30)31)9-10-22(20)29/h7,9-10,15,21,23-24,29H,3,6,8,11-14,16H2,1-2,4-5H3,(H,30,31)/t21?,23-,24+,26-,27+/m0/s1 |
| InChI Key | QCSKWFANIUTEHG-JVEGCINMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H37BrO3 |
| Molecular Weight | 489.50 g/mol |
| Exact Mass | 488.19261 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 7.60 |
| Atomic LogP (AlogP) | 7.53 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 3-[[(4aS,5R,6R,8aS)-6-bromo-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-4-hydroxybenzoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/a7cfcd00-8569-11ee-bc5a-578306eee9c9.jpg "2D Structure of 3-[[(4aS,5R,6R,8aS)-6-bromo-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-4-hydroxybenzoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9974 | 99.74% |
| Caco-2 | - | 0.6606 | 66.06% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8352 | 83.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8790 | 87.90% |
| OATP1B3 inhibitior | + | 0.8579 | 85.79% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.8890 | 88.90% |
| P-glycoprotein inhibitior | + | 0.5767 | 57.67% |
| P-glycoprotein substrate | - | 0.6984 | 69.84% |
| CYP3A4 substrate | + | 0.6612 | 66.12% |
| CYP2C9 substrate | - | 0.6382 | 63.82% |
| CYP2D6 substrate | - | 0.8667 | 86.67% |
| CYP3A4 inhibition | - | 0.7586 | 75.86% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | - | 0.6663 | 66.63% |
| CYP2D6 inhibition | - | 0.8930 | 89.30% |
| CYP1A2 inhibition | - | 0.6359 | 63.59% |
| CYP2C8 inhibition | + | 0.6964 | 69.64% |
| CYP inhibitory promiscuity | - | 0.5636 | 56.36% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8294 | 82.94% |
| Carcinogenicity (trinary) | Non-required | 0.5843 | 58.43% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.9236 | 92.36% |
| Skin irritation | - | 0.6937 | 69.37% |
| Skin corrosion | - | 0.9509 | 95.09% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8441 | 84.41% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5101 | 51.01% |
| skin sensitisation | - | 0.6432 | 64.32% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.5781 | 57.81% |
| Acute Oral Toxicity (c) | III | 0.6307 | 63.07% |
| Estrogen receptor binding | + | 0.7668 | 76.68% |
| Androgen receptor binding | + | 0.7050 | 70.50% |
| Thyroid receptor binding | + | 0.6663 | 66.63% |
| Glucocorticoid receptor binding | + | 0.7832 | 78.32% |
| Aromatase binding | + | 0.7369 | 73.69% |
| PPAR gamma | - | 0.5051 | 50.51% |
| Honey bee toxicity | - | 0.8724 | 87.24% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| 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 | 98.21% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.34% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.22% | 93.40% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.17% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.61% | 91.19% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.57% | 91.49% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.08% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.73% | 98.95% |
| CHEMBL3194 | P02766 | Transthyretin | 86.55% | 90.71% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 84.54% | 90.24% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.53% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.96% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.33% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.81% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.04% | 89.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.26% | 98.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.58% | 90.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.58% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.18% | 99.23% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.12% | 89.34% |
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 | 163028778 |
| LOTUS | LTS0182350 |
| wikiData | Q105218544 |