(2S,3S,6R)-6-bromo-2-[(3R)-3-[(1R,3S,6R,8R,11S,14R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]-3-hydroxybutyl]-3,7,7-trimethyloxepan-3-ol
| Internal ID | 5b012409-52f9-4124-a028-aecb420e6864 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2S,3S,6R)-6-bromo-2-[(3R)-3-[(1R,3S,6R,8R,11S,14R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]-3-hydroxybutyl]-3,7,7-trimethyloxepan-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H52Br2O6/c1-25(2)19(31)11-15-27(5,33)22(35-25)13-16-28(6,34)21-9-10-23-30(8,37-21)18-14-24-29(7,38-23)17-12-20(32)26(3,4)36-24/h19-24,33-34H,9-18H2,1-8H3/t19-,20-,21-,22+,23+,24+,27+,28-,29-,30-/m1/s1 |
| InChI Key | HQWJZHVIHPJUEI-WBGKYLKZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H52Br2O6 |
| Molecular Weight | 668.50 g/mol |
| Exact Mass | 668.21102 g/mol |
| Topological Polar Surface Area (TPSA) | 77.40 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 6.59 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (2S,3S,6R)-6-bromo-2-[(3R)-3-[(1R,3S,6R,8R,11S,14R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]-3-hydroxybutyl]-3,7,7-trimethyloxepan-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/02b620f0-85f0-11ee-a14d-33d9d6abc7ec.jpg "2D Structure of (2S,3S,6R)-6-bromo-2-[(3R)-3-[(1R,3S,6R,8R,11S,14R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]-3-hydroxybutyl]-3,7,7-trimethyloxepan-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9520 | 95.20% |
| Caco-2 | - | 0.7349 | 73.49% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5287 | 52.87% |
| OATP2B1 inhibitior | - | 0.5697 | 56.97% |
| OATP1B1 inhibitior | + | 0.9285 | 92.85% |
| OATP1B3 inhibitior | + | 0.9331 | 93.31% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.7522 | 75.22% |
| P-glycoprotein inhibitior | + | 0.6223 | 62.23% |
| P-glycoprotein substrate | - | 0.7040 | 70.40% |
| CYP3A4 substrate | + | 0.6542 | 65.42% |
| CYP2C9 substrate | - | 0.7980 | 79.80% |
| CYP2D6 substrate | - | 0.7110 | 71.10% |
| CYP3A4 inhibition | - | 0.8856 | 88.56% |
| CYP2C9 inhibition | - | 0.8226 | 82.26% |
| CYP2C19 inhibition | - | 0.8522 | 85.22% |
| CYP2D6 inhibition | - | 0.9249 | 92.49% |
| CYP1A2 inhibition | - | 0.8304 | 83.04% |
| CYP2C8 inhibition | - | 0.7736 | 77.36% |
| CYP inhibitory promiscuity | - | 0.9414 | 94.14% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8671 | 86.71% |
| Carcinogenicity (trinary) | Non-required | 0.6182 | 61.82% |
| Eye corrosion | - | 0.9828 | 98.28% |
| Eye irritation | - | 0.9304 | 93.04% |
| Skin irritation | - | 0.6671 | 66.71% |
| Skin corrosion | - | 0.9123 | 91.23% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4667 | 46.67% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.6025 | 60.25% |
| skin sensitisation | - | 0.7625 | 76.25% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.5861 | 58.61% |
| Acute Oral Toxicity (c) | III | 0.6136 | 61.36% |
| Estrogen receptor binding | + | 0.5416 | 54.16% |
| Androgen receptor binding | + | 0.6164 | 61.64% |
| Thyroid receptor binding | - | 0.4907 | 49.07% |
| Glucocorticoid receptor binding | + | 0.6148 | 61.48% |
| Aromatase binding | + | 0.6491 | 64.91% |
| PPAR gamma | + | 0.5614 | 56.14% |
| Honey bee toxicity | - | 0.8437 | 84.37% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9104 | 91.04% |
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 | 99.27% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.33% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.61% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.68% | 97.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 88.66% | 97.93% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 88.04% | 97.28% |
| CHEMBL204 | P00734 | Thrombin | 86.07% | 96.01% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 86.04% | 98.10% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.59% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.43% | 97.14% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.91% | 96.43% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.07% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.70% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.18% | 91.11% |
| CHEMBL236 | P41143 | Delta opioid receptor | 82.03% | 99.35% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 81.54% | 80.71% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.97% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.47% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.21% | 95.56% |
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 | 162979591 |
| LOTUS | LTS0042001 |
| wikiData | Q105032472 |