(3S,4S)-4-bromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undeca-1,9-dien-3-ol
| Internal ID | 58f46278-2a1d-455c-a7ed-43cad5a70d5e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes |
| IUPAC Name | (3S,4S)-4-bromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undeca-1,9-dien-3-ol |
| SMILES (Canonical) | CC1=C(CC2(CC1)C(=CC(C(C2(C)C)Br)O)C)Cl |
| SMILES (Isomeric) | CC1=C(CC2(CC1)C(=C[C@@H]([C@H](C2(C)C)Br)O)C)Cl |
| InChI | InChI=1S/C15H22BrClO/c1-9-5-6-15(8-11(9)17)10(2)7-12(18)13(16)14(15,3)4/h7,12-13,18H,5-6,8H2,1-4H3/t12-,13+,15?/m0/s1 |
| InChI Key | PALDMPFKGDXAOX-IKCIUXDWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22BrClO |
| Molecular Weight | 333.69 g/mol |
| Exact Mass | 332.05426 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.78 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (3S,4S)-4-bromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undeca-1,9-dien-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/3s4s-4-bromo-10-chloro-1559-tetramethylspiro55undeca-19-dien-3-ol.jpg "2D Structure of (3S,4S)-4-bromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undeca-1,9-dien-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9952 | 99.52% |
| Caco-2 | + | 0.7872 | 78.72% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.4882 | 48.82% |
| OATP2B1 inhibitior | - | 0.8534 | 85.34% |
| OATP1B1 inhibitior | + | 0.8657 | 86.57% |
| OATP1B3 inhibitior | + | 0.8985 | 89.85% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.5677 | 56.77% |
| P-glycoprotein inhibitior | - | 0.9276 | 92.76% |
| P-glycoprotein substrate | - | 0.8917 | 89.17% |
| CYP3A4 substrate | + | 0.6056 | 60.56% |
| CYP2C9 substrate | - | 0.8027 | 80.27% |
| CYP2D6 substrate | - | 0.7690 | 76.90% |
| CYP3A4 inhibition | - | 0.8374 | 83.74% |
| CYP2C9 inhibition | - | 0.6557 | 65.57% |
| CYP2C19 inhibition | - | 0.7264 | 72.64% |
| CYP2D6 inhibition | - | 0.9103 | 91.03% |
| CYP1A2 inhibition | - | 0.8644 | 86.44% |
| CYP2C8 inhibition | - | 0.7629 | 76.29% |
| CYP inhibitory promiscuity | - | 0.7310 | 73.10% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8172 | 81.72% |
| Carcinogenicity (trinary) | Non-required | 0.5891 | 58.91% |
| Eye corrosion | - | 0.9709 | 97.09% |
| Eye irritation | - | 0.7675 | 76.75% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9233 | 92.33% |
| Ames mutagenesis | - | 0.6837 | 68.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5671 | 56.71% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5981 | 59.81% |
| skin sensitisation | + | 0.5995 | 59.95% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.5080 | 50.80% |
| Acute Oral Toxicity (c) | III | 0.6775 | 67.75% |
| Estrogen receptor binding | - | 0.8338 | 83.38% |
| Androgen receptor binding | + | 0.5744 | 57.44% |
| Thyroid receptor binding | - | 0.6459 | 64.59% |
| Glucocorticoid receptor binding | + | 0.5584 | 55.84% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6217 | 62.17% |
| Honey bee toxicity | - | 0.8687 | 86.87% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.7300 | 73.00% |
| 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 | 91.63% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.24% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.05% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.71% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.81% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.26% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.53% | 90.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.39% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.13% | 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 | 163185737 |
| LOTUS | LTS0008857 |
| wikiData | Q105204586 |