trans-(1R,2R)-2-[(2S,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-11-(hydroxymethyl)-9,13,15-trimethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid
| Internal ID | ad457ce3-237d-4c0e-b761-f05b23c5567f |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | trans-(1R,2R)-2-[(2S,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-11-(hydroxymethyl)-9,13,15-trimethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H43NO7/c1-17-11-18(2)24(31)14-26(32)36-25(22-8-6-9-23(22)28(34)35)10-5-4-7-21(15-29)27(33)19(3)13-20(12-17)16-30/h4-5,7,17-20,22-25,27,30-31,33H,6,8-14,16H2,1-3H3,(H,34,35)/t17-,18+,19+,20-,22-,23-,24+,25+,27-/m1/s1 |
| InChI Key | RKEDGJFSDCGYSQ-CDIWLANWSA-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 | 4.20 |
| Atomic LogP (AlogP) | 3.61 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of trans-(1R,2R)-2-[(2S,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-11-(hydroxymethyl)-9,13,15-trimethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/279748f0-8623-11ee-bb1b-1fe2b1a91830.jpg "2D Structure of trans-(1R,2R)-2-[(2S,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-11-(hydroxymethyl)-9,13,15-trimethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9420 | 94.20% |
| Caco-2 | - | 0.7870 | 78.70% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7932 | 79.32% |
| OATP2B1 inhibitior | - | 0.8656 | 86.56% |
| OATP1B1 inhibitior | + | 0.8188 | 81.88% |
| OATP1B3 inhibitior | + | 0.9476 | 94.76% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7394 | 73.94% |
| BSEP inhibitior | + | 0.8211 | 82.11% |
| P-glycoprotein inhibitior | - | 0.4474 | 44.74% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6568 | 65.68% |
| CYP2C9 substrate | - | 0.8289 | 82.89% |
| CYP2D6 substrate | - | 0.8820 | 88.20% |
| CYP3A4 inhibition | - | 0.5414 | 54.14% |
| CYP2C9 inhibition | - | 0.8490 | 84.90% |
| CYP2C19 inhibition | - | 0.8461 | 84.61% |
| CYP2D6 inhibition | - | 0.9251 | 92.51% |
| CYP1A2 inhibition | - | 0.7044 | 70.44% |
| CYP2C8 inhibition | + | 0.5530 | 55.30% |
| CYP inhibitory promiscuity | - | 0.9223 | 92.23% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6783 | 67.83% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.9515 | 95.15% |
| Skin irritation | - | 0.6968 | 69.68% |
| Skin corrosion | - | 0.9588 | 95.88% |
| Ames mutagenesis | - | 0.5970 | 59.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8259 | 82.59% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5149 | 51.49% |
| skin sensitisation | - | 0.8984 | 89.84% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5338 | 53.38% |
| Acute Oral Toxicity (c) | III | 0.4769 | 47.69% |
| Estrogen receptor binding | + | 0.6828 | 68.28% |
| Androgen receptor binding | + | 0.7432 | 74.32% |
| Thyroid receptor binding | - | 0.5931 | 59.31% |
| Glucocorticoid receptor binding | + | 0.5901 | 59.01% |
| Aromatase binding | + | 0.5675 | 56.75% |
| PPAR gamma | - | 0.5305 | 53.05% |
| Honey bee toxicity | - | 0.7354 | 73.54% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9184 | 91.84% |
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 | 94.55% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.90% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.28% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.34% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.45% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.35% | 98.95% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.80% | 94.80% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.82% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.60% | 93.04% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.46% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.33% | 91.19% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.57% | 96.43% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.08% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.46% | 97.79% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.00% | 97.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.13% | 86.33% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 81.98% | 98.46% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.54% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.07% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.06% | 89.00% |
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 | 139591278 |
| LOTUS | LTS0271419 |
| wikiData | Q105343973 |