(3S,4S,9S)-4,9-dibromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-ol
| Internal ID | 64fe6a51-8cd9-4f6d-8dc2-aa773852f210 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes |
| IUPAC Name | (3S,4S,9S)-4,9-dibromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-ol |
| SMILES (Canonical) | CC1=CC(C(C(C12CCC(C(C2)Cl)(C)Br)(C)C)Br)O |
| SMILES (Isomeric) | CC1=C[C@@H]([C@H](C(C12CC[C@](C(C2)Cl)(C)Br)(C)C)Br)O |
| InChI | InChI=1S/C15H23Br2ClO/c1-9-7-10(19)12(16)13(2,3)15(9)6-5-14(4,17)11(18)8-15/h7,10-12,19H,5-6,8H2,1-4H3/t10-,11?,12+,14-,15?/m0/s1 |
| InChI Key | XSVQADFZLCUXBL-FLRRYYPYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H23Br2ClO |
| Molecular Weight | 414.60 g/mol |
| Exact Mass | 413.97837 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 5.03 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (3S,4S,9S)-4,9-dibromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/3s4s9s-49-dibromo-10-chloro-1559-tetramethylspiro55undec-1-en-3-ol.jpg "2D Structure of (3S,4S,9S)-4,9-dibromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9952 | 99.52% |
| Caco-2 | + | 0.7024 | 70.24% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.4882 | 48.82% |
| OATP2B1 inhibitior | - | 0.8538 | 85.38% |
| OATP1B1 inhibitior | + | 0.8791 | 87.91% |
| OATP1B3 inhibitior | + | 0.8985 | 89.85% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.7031 | 70.31% |
| P-glycoprotein inhibitior | - | 0.9080 | 90.80% |
| P-glycoprotein substrate | - | 0.8462 | 84.62% |
| CYP3A4 substrate | + | 0.5803 | 58.03% |
| CYP2C9 substrate | - | 0.8027 | 80.27% |
| CYP2D6 substrate | - | 0.7689 | 76.89% |
| 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 | - | 0.7685 | 76.85% |
| CYP inhibitory promiscuity | - | 0.7310 | 73.10% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8172 | 81.72% |
| Carcinogenicity (trinary) | Non-required | 0.5891 | 58.91% |
| Eye corrosion | - | 0.9709 | 97.09% |
| Eye irritation | - | 0.9387 | 93.87% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9233 | 92.33% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5063 | 50.63% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5769 | 57.69% |
| skin sensitisation | + | 0.5995 | 59.95% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.5969 | 59.69% |
| Acute Oral Toxicity (c) | III | 0.6775 | 67.75% |
| Estrogen receptor binding | - | 0.6307 | 63.07% |
| Androgen receptor binding | - | 0.5148 | 51.48% |
| Thyroid receptor binding | + | 0.5190 | 51.90% |
| Glucocorticoid receptor binding | + | 0.6701 | 67.01% |
| Aromatase binding | - | 0.5199 | 51.99% |
| PPAR gamma | - | 0.6426 | 64.26% |
| Honey bee toxicity | - | 0.8503 | 85.03% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.7400 | 74.00% |
| 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 | 90.01% | 97.25% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.55% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.15% | 96.09% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.38% | 86.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.32% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.75% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.94% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.62% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.42% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163187131 |
| LOTUS | LTS0127486 |
| wikiData | Q105341287 |