(2R)-2-[(1aS,1bS,5R,7aS,7bS,9aR)-1a,5,7b-trimethyl-1,1b,2,4,6,7,7a,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl]-2-bromoethanol
| Internal ID | a39d8849-f1ea-45c5-9f72-fc2eac5436a6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (2R)-2-[(1aS,1bS,5R,7aS,7bS,9aR)-1a,5,7b-trimethyl-1,1b,2,4,6,7,7a,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl]-2-bromoethanol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H31BrO/c1-18(17(21)12-22)8-7-15-13(10-18)4-5-16-19(15,2)9-6-14-11-20(14,16)3/h4,14-17,22H,5-12H2,1-3H3/t14-,15+,16-,17+,18-,19+,20+/m1/s1 |
| InChI Key | VDXRCMLFWSJMDV-PHUPPTAPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H31BrO |
| Molecular Weight | 367.40 g/mol |
| Exact Mass | 366.15583 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 5.32 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (2R)-2-[(1aS,1bS,5R,7aS,7bS,9aR)-1a,5,7b-trimethyl-1,1b,2,4,6,7,7a,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl]-2-bromoethanol](https://plantaedb.com/storage/docs/compounds/2023/11/65b8f260-85bd-11ee-ad4d-bffc365f6286.jpg "2D Structure of (2R)-2-[(1aS,1bS,5R,7aS,7bS,9aR)-1a,5,7b-trimethyl-1,1b,2,4,6,7,7a,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl]-2-bromoethanol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9911 | 99.11% |
| Caco-2 | + | 0.7985 | 79.85% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.7618 | 76.18% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.9006 | 90.06% |
| OATP1B3 inhibitior | + | 0.9007 | 90.07% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.5518 | 55.18% |
| P-glycoprotein inhibitior | - | 0.8416 | 84.16% |
| P-glycoprotein substrate | - | 0.7468 | 74.68% |
| CYP3A4 substrate | + | 0.6140 | 61.40% |
| CYP2C9 substrate | - | 0.7731 | 77.31% |
| CYP2D6 substrate | - | 0.7509 | 75.09% |
| CYP3A4 inhibition | - | 0.8549 | 85.49% |
| CYP2C9 inhibition | - | 0.5307 | 53.07% |
| CYP2C19 inhibition | - | 0.5430 | 54.30% |
| CYP2D6 inhibition | - | 0.8536 | 85.36% |
| CYP1A2 inhibition | - | 0.6779 | 67.79% |
| CYP2C8 inhibition | - | 0.7944 | 79.44% |
| CYP inhibitory promiscuity | - | 0.6122 | 61.22% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8425 | 84.25% |
| Carcinogenicity (trinary) | Non-required | 0.6131 | 61.31% |
| Eye corrosion | - | 0.9517 | 95.17% |
| Eye irritation | - | 0.9572 | 95.72% |
| Skin irritation | - | 0.7103 | 71.03% |
| Skin corrosion | - | 0.9396 | 93.96% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3974 | 39.74% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5196 | 51.96% |
| skin sensitisation | - | 0.5432 | 54.32% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7772 | 77.72% |
| Acute Oral Toxicity (c) | III | 0.6926 | 69.26% |
| Estrogen receptor binding | + | 0.7997 | 79.97% |
| Androgen receptor binding | + | 0.5621 | 56.21% |
| Thyroid receptor binding | + | 0.7430 | 74.30% |
| Glucocorticoid receptor binding | + | 0.8640 | 86.40% |
| Aromatase binding | + | 0.5914 | 59.14% |
| PPAR gamma | - | 0.5336 | 53.36% |
| Honey bee toxicity | - | 0.8675 | 86.75% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9955 | 99.55% |
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 | 98.73% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.72% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.01% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.38% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.74% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.34% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.03% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.47% | 95.93% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.70% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.58% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.66% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.10% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.42% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162928074 |
| LOTUS | LTS0018327 |
| wikiData | Q105284425 |