(1aR,1bR,3S,3aS,5R,7bS,9R,9aS)-5-[(1S)-1-bromo-2-hydroxyethyl]-1a-(hydroxymethyl)-5,7b-dimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthrene-3,9-diol
| Internal ID | 1514c28f-f202-451a-9fa5-7be7f84a8e5f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1aR,1bR,3S,3aS,5R,7bS,9R,9aS)-5-[(1S)-1-bromo-2-hydroxyethyl]-1a-(hydroxymethyl)-5,7b-dimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthrene-3,9-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H31BrO4/c1-18(17(21)9-22)4-3-12-11(6-18)14(24)5-16-19(12,2)8-15(25)13-7-20(13,16)10-23/h3,11,13-17,22-25H,4-10H2,1-2H3/t11-,13+,14-,15+,16+,17+,18+,19+,20-/m0/s1 |
| InChI Key | WENFBHAAQKXLBV-GULPDUOBSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C20H31BrO4 |
| Molecular Weight | 415.40 g/mol |
| Exact Mass | 414.14057 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.24 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (1aR,1bR,3S,3aS,5R,7bS,9R,9aS)-5-[(1S)-1-bromo-2-hydroxyethyl]-1a-(hydroxymethyl)-5,7b-dimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthrene-3,9-diol](https://plantaedb.com/storage/docs/compounds/2023/11/d3286910-855f-11ee-a9a9-8b2b06aef522.jpg "2D Structure of (1aR,1bR,3S,3aS,5R,7bS,9R,9aS)-5-[(1S)-1-bromo-2-hydroxyethyl]-1a-(hydroxymethyl)-5,7b-dimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthrene-3,9-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9894 | 98.94% |
| Caco-2 | - | 0.6108 | 61.08% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.4943 | 49.43% |
| OATP2B1 inhibitior | - | 0.8618 | 86.18% |
| OATP1B1 inhibitior | + | 0.8978 | 89.78% |
| OATP1B3 inhibitior | + | 0.9407 | 94.07% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7884 | 78.84% |
| P-glycoprotein inhibitior | - | 0.8973 | 89.73% |
| P-glycoprotein substrate | - | 0.5930 | 59.30% |
| CYP3A4 substrate | + | 0.6255 | 62.55% |
| CYP2C9 substrate | - | 0.6197 | 61.97% |
| CYP2D6 substrate | - | 0.7371 | 73.71% |
| CYP3A4 inhibition | - | 0.6987 | 69.87% |
| CYP2C9 inhibition | - | 0.7728 | 77.28% |
| CYP2C19 inhibition | - | 0.7742 | 77.42% |
| CYP2D6 inhibition | - | 0.8681 | 86.81% |
| CYP1A2 inhibition | - | 0.7874 | 78.74% |
| CYP2C8 inhibition | - | 0.6155 | 61.55% |
| CYP inhibitory promiscuity | - | 0.8026 | 80.26% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8280 | 82.80% |
| Carcinogenicity (trinary) | Non-required | 0.6016 | 60.16% |
| Eye corrosion | - | 0.9832 | 98.32% |
| Eye irritation | - | 0.9660 | 96.60% |
| Skin irritation | - | 0.7350 | 73.50% |
| Skin corrosion | - | 0.9421 | 94.21% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5968 | 59.68% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.7559 | 75.59% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.8126 | 81.26% |
| Acute Oral Toxicity (c) | III | 0.6666 | 66.66% |
| Estrogen receptor binding | + | 0.8117 | 81.17% |
| Androgen receptor binding | + | 0.6135 | 61.35% |
| Thyroid receptor binding | + | 0.6516 | 65.16% |
| Glucocorticoid receptor binding | + | 0.8457 | 84.57% |
| Aromatase binding | + | 0.7825 | 78.25% |
| PPAR gamma | - | 0.6231 | 62.31% |
| Honey bee toxicity | - | 0.7661 | 76.61% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9863 | 98.63% |
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 | 98.30% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.74% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.89% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.46% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.68% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.94% | 97.79% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.76% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.16% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.87% | 96.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.51% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.02% | 100.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.44% | 89.62% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.22% | 96.61% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.48% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.09% | 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 | 101221510 |
| LOTUS | LTS0091182 |
| wikiData | Q104397313 |