(1R,2R,4aR,6S,8aS)-6-bromo-1-[(3R)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol
| Internal ID | f88b743f-51c5-431b-8faf-659973df446e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1R,2R,4aR,6S,8aS)-6-bromo-1-[(3R)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol |
| SMILES (Canonical) | CC1CCC2C(C(CCC2(C1(CCC(C)(C=C)O)O)C)Br)(C)C |
| SMILES (Isomeric) | C[C@@H]1CC[C@@H]2[C@@]([C@]1(CC[C@](C)(C=C)O)O)(CC[C@@H](C2(C)C)Br)C |
| InChI | InChI=1S/C20H35BrO2/c1-7-18(5,22)12-13-20(23)14(2)8-9-15-17(3,4)16(21)10-11-19(15,20)6/h7,14-16,22-23H,1,8-13H2,2-6H3/t14-,15+,16+,18+,19+,20-/m1/s1 |
| InChI Key | RZGHGVYSEQLDBS-XSBFNCLBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H35BrO2 |
| Molecular Weight | 387.40 g/mol |
| Exact Mass | 386.18204 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 5.07 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (1R,2R,4aR,6S,8aS)-6-bromo-1-[(3R)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol](https://plantaedb.com/storage/docs/compounds/2023/11/a5eca060-7f7d-11ee-998e-d36780462937.jpg "2D Structure of (1R,2R,4aR,6S,8aS)-6-bromo-1-[(3R)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9955 | 99.55% |
| Caco-2 | + | 0.6313 | 63.13% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5398 | 53.98% |
| OATP2B1 inhibitior | - | 0.8550 | 85.50% |
| OATP1B1 inhibitior | + | 0.8985 | 89.85% |
| OATP1B3 inhibitior | + | 0.9455 | 94.55% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.8041 | 80.41% |
| P-glycoprotein inhibitior | - | 0.8048 | 80.48% |
| P-glycoprotein substrate | - | 0.8118 | 81.18% |
| CYP3A4 substrate | + | 0.6252 | 62.52% |
| CYP2C9 substrate | - | 0.5345 | 53.45% |
| CYP2D6 substrate | - | 0.7633 | 76.33% |
| CYP3A4 inhibition | - | 0.7193 | 71.93% |
| CYP2C9 inhibition | - | 0.7905 | 79.05% |
| CYP2C19 inhibition | - | 0.6373 | 63.73% |
| CYP2D6 inhibition | - | 0.9208 | 92.08% |
| CYP1A2 inhibition | - | 0.7906 | 79.06% |
| CYP2C8 inhibition | - | 0.6305 | 63.05% |
| CYP inhibitory promiscuity | - | 0.6502 | 65.02% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7972 | 79.72% |
| Carcinogenicity (trinary) | Non-required | 0.6474 | 64.74% |
| Eye corrosion | - | 0.9798 | 97.98% |
| Eye irritation | - | 0.9228 | 92.28% |
| Skin irritation | - | 0.6185 | 61.85% |
| Skin corrosion | - | 0.9354 | 93.54% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4216 | 42.16% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5760 | 57.60% |
| skin sensitisation | - | 0.5286 | 52.86% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7624 | 76.24% |
| Acute Oral Toxicity (c) | III | 0.7626 | 76.26% |
| Estrogen receptor binding | + | 0.8313 | 83.13% |
| Androgen receptor binding | + | 0.5335 | 53.35% |
| Thyroid receptor binding | + | 0.6474 | 64.74% |
| Glucocorticoid receptor binding | + | 0.7965 | 79.65% |
| Aromatase binding | + | 0.6713 | 67.13% |
| PPAR gamma | + | 0.5798 | 57.98% |
| Honey bee toxicity | - | 0.8345 | 83.45% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9969 | 99.69% |
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 | 98.42% | 97.25% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 92.65% | 90.93% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.58% | 94.75% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.43% | 93.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.09% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.65% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.45% | 97.09% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 86.89% | 97.64% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.76% | 96.61% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 85.38% | 95.92% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.26% | 97.05% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.04% | 91.11% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.03% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.42% | 91.07% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.05% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.09% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.47% | 95.89% |
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 | 15628115 |
| LOTUS | LTS0235860 |
| wikiData | Q105248370 |