(1S,2R,3'S,4S,4aS,7R,8aS)-3',4-dibromo-1,2',2',4a-tetramethyl-6'-methylidenespiro[3,4,5,6,8,8a-hexahydro-2H-naphthalene-7,1'-cyclohexane]-1,2-diol
| Internal ID | dc37149f-a9bb-4449-ada7-e1b52ed1d8e9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes |
| IUPAC Name | (1S,2R,3'S,4S,4aS,7R,8aS)-3',4-dibromo-1,2',2',4a-tetramethyl-6'-methylidenespiro[3,4,5,6,8,8a-hexahydro-2H-naphthalene-7,1'-cyclohexane]-1,2-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32Br2O2/c1-12-6-7-14(21)17(2,3)20(12)9-8-18(4)13(11-20)19(5,24)16(23)10-15(18)22/h13-16,23-24H,1,6-11H2,2-5H3/t13-,14-,15-,16+,18-,19-,20+/m0/s1 |
| InChI Key | NMTHADGRZFKZFY-VHTXEEJTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32Br2O2 |
| Molecular Weight | 464.30 g/mol |
| Exact Mass | 464.07486 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 5.20 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1S,2R,3'S,4S,4aS,7R,8aS)-3',4-dibromo-1,2',2',4a-tetramethyl-6'-methylidenespiro[3,4,5,6,8,8a-hexahydro-2H-naphthalene-7,1'-cyclohexane]-1,2-diol](https://plantaedb.com/storage/docs/compounds/2023/11/1b070250-85f7-11ee-8a77-dbf74788f40c.jpg "2D Structure of (1S,2R,3'S,4S,4aS,7R,8aS)-3',4-dibromo-1,2',2',4a-tetramethyl-6'-methylidenespiro[3,4,5,6,8,8a-hexahydro-2H-naphthalene-7,1'-cyclohexane]-1,2-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9930 | 99.30% |
| Caco-2 | + | 0.5718 | 57.18% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5822 | 58.22% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.9020 | 90.20% |
| OATP1B3 inhibitior | + | 0.9276 | 92.76% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.5316 | 53.16% |
| P-glycoprotein inhibitior | - | 0.8586 | 85.86% |
| P-glycoprotein substrate | - | 0.8317 | 83.17% |
| CYP3A4 substrate | + | 0.6615 | 66.15% |
| CYP2C9 substrate | + | 0.5875 | 58.75% |
| CYP2D6 substrate | - | 0.7705 | 77.05% |
| CYP3A4 inhibition | - | 0.7789 | 77.89% |
| CYP2C9 inhibition | - | 0.7758 | 77.58% |
| CYP2C19 inhibition | - | 0.7053 | 70.53% |
| CYP2D6 inhibition | - | 0.9121 | 91.21% |
| CYP1A2 inhibition | - | 0.8204 | 82.04% |
| CYP2C8 inhibition | - | 0.8301 | 83.01% |
| CYP inhibitory promiscuity | - | 0.8084 | 80.84% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8859 | 88.59% |
| Carcinogenicity (trinary) | Non-required | 0.5959 | 59.59% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | - | 0.9030 | 90.30% |
| Skin irritation | - | 0.5854 | 58.54% |
| Skin corrosion | - | 0.9370 | 93.70% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7033 | 70.33% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.5301 | 53.01% |
| skin sensitisation | - | 0.6019 | 60.19% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.5766 | 57.66% |
| Acute Oral Toxicity (c) | III | 0.7067 | 70.67% |
| Estrogen receptor binding | + | 0.6748 | 67.48% |
| Androgen receptor binding | + | 0.5444 | 54.44% |
| Thyroid receptor binding | + | 0.6442 | 64.42% |
| Glucocorticoid receptor binding | + | 0.7232 | 72.32% |
| Aromatase binding | + | 0.6983 | 69.83% |
| PPAR gamma | - | 0.6907 | 69.07% |
| Honey bee toxicity | - | 0.7880 | 78.80% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9970 | 99.70% |
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 | 95.08% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.17% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.66% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.54% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.36% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.93% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.31% | 96.38% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.28% | 96.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.90% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.99% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.55% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.38% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.13% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.01% | 92.94% |
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 | 163027963 |
| LOTUS | LTS0032298 |
| wikiData | Q105181961 |