3,4'-Dibromo-3',4,4,6-tetramethylspiro[7-oxabicyclo[4.1.0]hept-2-ene-5,6'-cyclohex-3-ene]-1'-ol
| Internal ID | 936a70fb-03b0-413e-98d3-339d56492a7e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes |
| IUPAC Name | 3,4'-dibromo-3',4,4,6-tetramethylspiro[7-oxabicyclo[4.1.0]hept-2-ene-5,6'-cyclohex-3-ene]-1'-ol |
| SMILES (Canonical) | CC1=C(CC2(C(C1)O)C(C(=CC3C2(O3)C)Br)(C)C)Br |
| SMILES (Isomeric) | CC1=C(CC2(C(C1)O)C(C(=CC3C2(O3)C)Br)(C)C)Br |
| InChI | InChI=1S/C15H20Br2O2/c1-8-5-11(18)15(7-9(8)16)13(2,3)10(17)6-12-14(15,4)19-12/h6,11-12,18H,5,7H2,1-4H3 |
| InChI Key | MYCHIDVDJCGUGV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H20Br2O2 |
| Molecular Weight | 392.13 g/mol |
| Exact Mass | 391.98096 g/mol |
| Topological Polar Surface Area (TPSA) | 32.80 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 4.27 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 3,4'-Dibromo-3',4,4,6-tetramethylspiro[7-oxabicyclo[4.1.0]hept-2-ene-5,6'-cyclohex-3-ene]-1'-ol](https://plantaedb.com/storage/docs/compounds/2023/11/34-dibromo-3446-tetramethylspiro7-oxabicyclo410hept-2-ene-56-cyclohex-3-ene-1-ol.jpg "2D Structure of 3,4'-Dibromo-3',4,4,6-tetramethylspiro[7-oxabicyclo[4.1.0]hept-2-ene-5,6'-cyclohex-3-ene]-1'-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9944 | 99.44% |
| Caco-2 | + | 0.6521 | 65.21% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.5261 | 52.61% |
| OATP2B1 inhibitior | - | 0.8557 | 85.57% |
| OATP1B1 inhibitior | + | 0.8886 | 88.86% |
| OATP1B3 inhibitior | + | 0.9537 | 95.37% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7738 | 77.38% |
| P-glycoprotein inhibitior | - | 0.9343 | 93.43% |
| P-glycoprotein substrate | - | 0.7951 | 79.51% |
| CYP3A4 substrate | + | 0.5933 | 59.33% |
| CYP2C9 substrate | - | 0.7861 | 78.61% |
| CYP2D6 substrate | - | 0.7296 | 72.96% |
| CYP3A4 inhibition | - | 0.7869 | 78.69% |
| CYP2C9 inhibition | - | 0.6006 | 60.06% |
| CYP2C19 inhibition | - | 0.6258 | 62.58% |
| CYP2D6 inhibition | - | 0.9130 | 91.30% |
| CYP1A2 inhibition | - | 0.7617 | 76.17% |
| CYP2C8 inhibition | - | 0.7969 | 79.69% |
| CYP inhibitory promiscuity | - | 0.7509 | 75.09% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8385 | 83.85% |
| Carcinogenicity (trinary) | Non-required | 0.4888 | 48.88% |
| Eye corrosion | - | 0.9784 | 97.84% |
| Eye irritation | - | 0.5827 | 58.27% |
| Skin irritation | - | 0.6385 | 63.85% |
| Skin corrosion | - | 0.9238 | 92.38% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6488 | 64.88% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.5871 | 58.71% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6218 | 62.18% |
| Acute Oral Toxicity (c) | III | 0.5269 | 52.69% |
| Estrogen receptor binding | - | 0.5361 | 53.61% |
| Androgen receptor binding | + | 0.6069 | 60.69% |
| Thyroid receptor binding | + | 0.6011 | 60.11% |
| Glucocorticoid receptor binding | - | 0.5216 | 52.16% |
| Aromatase binding | + | 0.5959 | 59.59% |
| PPAR gamma | + | 0.5363 | 53.63% |
| Honey bee toxicity | - | 0.8091 | 80.91% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9833 | 98.33% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.83% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.39% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.31% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.24% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.64% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.99% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.67% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 13946321 |
| LOTUS | LTS0207070 |
| wikiData | Q105174801 |