(3R)-5-[(1S,4aS,6R,8aS)-6-bromo-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol
| Internal ID | 8352246a-ad24-4549-a085-280fb8422ca3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (3R)-5-[(1S,4aS,6R,8aS)-6-bromo-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol |
| SMILES (Canonical) | CC1=CCC2C(C(CCC2(C1CCC(C)(C=C)O)C)Br)(C)C |
| SMILES (Isomeric) | CC1=CC[C@H]2[C@]([C@H]1CC[C@](C)(C=C)O)(CC[C@H](C2(C)C)Br)C |
| InChI | InChI=1S/C20H33BrO/c1-7-19(5,22)12-10-15-14(2)8-9-16-18(3,4)17(21)11-13-20(15,16)6/h7-8,15-17,22H,1,9-13H2,2-6H3/t15-,16+,17+,19-,20-/m0/s1 |
| InChI Key | DOQDXPQNPHVLQP-NIMBFUQJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H33BrO |
| Molecular Weight | 369.40 g/mol |
| Exact Mass | 368.17148 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 5.88 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (3R)-5-[(1S,4aS,6R,8aS)-6-bromo-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/879a4460-8806-11ee-aed7-0bcc898b0d7d.jpg "2D Structure of (3R)-5-[(1S,4aS,6R,8aS)-6-bromo-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9959 | 99.59% |
| Caco-2 | + | 0.6703 | 67.03% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.5448 | 54.48% |
| OATP2B1 inhibitior | - | 0.8560 | 85.60% |
| OATP1B1 inhibitior | + | 0.8806 | 88.06% |
| OATP1B3 inhibitior | + | 0.8952 | 89.52% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5603 | 56.03% |
| P-glycoprotein inhibitior | - | 0.8431 | 84.31% |
| P-glycoprotein substrate | - | 0.8510 | 85.10% |
| CYP3A4 substrate | + | 0.6363 | 63.63% |
| CYP2C9 substrate | - | 0.5345 | 53.45% |
| CYP2D6 substrate | - | 0.7633 | 76.33% |
| CYP3A4 inhibition | - | 0.6887 | 68.87% |
| CYP2C9 inhibition | - | 0.6709 | 67.09% |
| CYP2C19 inhibition | - | 0.7661 | 76.61% |
| CYP2D6 inhibition | - | 0.9142 | 91.42% |
| CYP1A2 inhibition | - | 0.8377 | 83.77% |
| CYP2C8 inhibition | - | 0.7038 | 70.38% |
| CYP inhibitory promiscuity | - | 0.6146 | 61.46% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7923 | 79.23% |
| Carcinogenicity (trinary) | Non-required | 0.6600 | 66.00% |
| Eye corrosion | - | 0.9794 | 97.94% |
| Eye irritation | - | 0.9337 | 93.37% |
| Skin irritation | - | 0.6442 | 64.42% |
| Skin corrosion | - | 0.9490 | 94.90% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7114 | 71.14% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5851 | 58.51% |
| skin sensitisation | + | 0.6092 | 60.92% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6634 | 66.34% |
| Acute Oral Toxicity (c) | III | 0.5865 | 58.65% |
| Estrogen receptor binding | + | 0.6113 | 61.13% |
| Androgen receptor binding | - | 0.4944 | 49.44% |
| Thyroid receptor binding | + | 0.6185 | 61.85% |
| Glucocorticoid receptor binding | + | 0.7843 | 78.43% |
| Aromatase binding | - | 0.5280 | 52.80% |
| PPAR gamma | + | 0.6314 | 63.14% |
| Honey bee toxicity | - | 0.8689 | 86.89% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.32% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.08% | 91.11% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 89.33% | 90.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.17% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.52% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.27% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.74% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.81% | 96.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.75% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.67% | 94.75% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 82.45% | 99.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.02% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.00% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162940348 |
| LOTUS | LTS0060529 |
| wikiData | Q104986128 |