Borrelidin E
| Internal ID | 8bd74a7b-39eb-41d4-99b2-cd6e5bc86c98 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | trans-(1R,2R)-2-[(2S,4E,6Z,8R,9S,11S,12S,13R,15S,16S)-7-cyano-8,12,16-trihydroxy-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H43NO7/c1-16-12-17(2)26(32)18(3)13-19(4)27(33)20(15-29)8-5-6-11-24(36-25(31)14-23(16)30)21-9-7-10-22(21)28(34)35/h5-6,8,16-19,21-24,26-27,30,32-33H,7,9-14H2,1-4H3,(H,34,35)/b6-5+,20-8-/t16-,17+,18-,19-,21+,22+,23-,24-,26-,27+/m0/s1 |
| InChI Key | JYDQFLOVUQYSLP-KPZLOJHTSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C28H43NO7 |
| Molecular Weight | 505.60 g/mol |
| Exact Mass | 505.30395271 g/mol |
| Topological Polar Surface Area (TPSA) | 148.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 3.61 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| (1R,2R)-2-((2S,4E,6Z,8R,9S,11S,12R,13R,15S,16S)-7-cyano-8,12,16-trihydroxy-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl)cyclopentane-1-carboxylic acid |
| (1R,2R)-2-[(2S,4E,6Z,8R,9S,11S,12R,13R,15S,16S)-7-cyano-8,12,16-trihydroxy-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid |
| RefChem:121055 |
| SCHEMBL30880048 |
| CHEBI:212663 |
| (1R,2R)-2-[(2S,4E,6Z,8R,9S,11S,12S,13R,15S,16S)-7-cyano-8,12,16-trihydroxy-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9513 | 95.13% |
| Caco-2 | - | 0.7746 | 77.46% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7541 | 75.41% |
| OATP2B1 inhibitior | - | 0.7338 | 73.38% |
| OATP1B1 inhibitior | + | 0.8540 | 85.40% |
| OATP1B3 inhibitior | + | 0.9311 | 93.11% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7900 | 79.00% |
| P-glycoprotein inhibitior | - | 0.4628 | 46.28% |
| P-glycoprotein substrate | - | 0.6192 | 61.92% |
| CYP3A4 substrate | + | 0.6505 | 65.05% |
| CYP2C9 substrate | - | 0.8323 | 83.23% |
| CYP2D6 substrate | - | 0.8818 | 88.18% |
| CYP3A4 inhibition | - | 0.7980 | 79.80% |
| CYP2C9 inhibition | - | 0.8512 | 85.12% |
| CYP2C19 inhibition | - | 0.7995 | 79.95% |
| CYP2D6 inhibition | - | 0.9416 | 94.16% |
| CYP1A2 inhibition | - | 0.7179 | 71.79% |
| CYP2C8 inhibition | + | 0.5063 | 50.63% |
| CYP inhibitory promiscuity | - | 0.9459 | 94.59% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6430 | 64.30% |
| Eye corrosion | - | 0.9823 | 98.23% |
| Eye irritation | - | 0.9558 | 95.58% |
| Skin irritation | - | 0.6342 | 63.42% |
| Skin corrosion | - | 0.9441 | 94.41% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7484 | 74.84% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5523 | 55.23% |
| skin sensitisation | - | 0.8579 | 85.79% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.5906 | 59.06% |
| Acute Oral Toxicity (c) | II | 0.3737 | 37.37% |
| Estrogen receptor binding | + | 0.7330 | 73.30% |
| Androgen receptor binding | + | 0.7591 | 75.91% |
| Thyroid receptor binding | - | 0.5568 | 55.68% |
| Glucocorticoid receptor binding | + | 0.6650 | 66.50% |
| Aromatase binding | + | 0.5572 | 55.72% |
| PPAR gamma | - | 0.4924 | 49.24% |
| Honey bee toxicity | - | 0.8043 | 80.43% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9568 | 95.68% |
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 |
|---|---|---|---|---|
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 94.91% | 94.80% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.47% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.41% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.38% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.26% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.69% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.93% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.82% | 89.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.46% | 96.43% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.53% | 96.38% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.48% | 91.19% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.15% | 93.04% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.61% | 95.93% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.05% | 98.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.70% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.90% | 95.50% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.64% | 97.05% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 80.88% | 98.46% |
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 | 139590483 |
| LOTUS | LTS0044466 |
| wikiData | Q105136943 |