trans-(1R,2R)-2-[(2S,4E,6E,8S,9S,11R,13S,15S,16S)-8,16-dihydroxy-7-isocyano-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid
| Internal ID | bbd140fa-44e5-4fb6-9ce2-7b9d8ab5c905 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | trans-(1R,2R)-2-[(2S,4E,6E,8S,9S,11R,13S,15S,16S)-8,16-dihydroxy-7-isocyano-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/C28H43NO6/c1-17-13-18(2)15-20(4)27(32)23(29-5)11-6-7-12-25(21-9-8-10-22(21)28(33)34)35-26(31)16-24(30)19(3)14-17/h6-7,11,17-22,24-25,27,30,32H,8-10,12-16H2,1-4H3,(H,33,34)/b7-6+,23-11+/t17-,18+,19-,20-,21+,22+,24-,25-,27-/m0/s1 |
| InChI Key | OALAYBBNWATXGD-YJZAFRBJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H43NO6 |
| Molecular Weight | 489.60 g/mol |
| Exact Mass | 489.30903809 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.99 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of trans-(1R,2R)-2-[(2S,4E,6E,8S,9S,11R,13S,15S,16S)-8,16-dihydroxy-7-isocyano-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/69da14c0-863b-11ee-802c-db9317d68184.jpg "2D Structure of trans-(1R,2R)-2-[(2S,4E,6E,8S,9S,11R,13S,15S,16S)-8,16-dihydroxy-7-isocyano-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 | + | 0.7299 | 72.99% |
| Caco-2 | - | 0.7312 | 73.12% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5725 | 57.25% |
| OATP2B1 inhibitior | - | 0.8655 | 86.55% |
| OATP1B1 inhibitior | + | 0.8456 | 84.56% |
| OATP1B3 inhibitior | + | 0.9274 | 92.74% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9008 | 90.08% |
| P-glycoprotein inhibitior | - | 0.4598 | 45.98% |
| P-glycoprotein substrate | - | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6463 | 64.63% |
| CYP2C9 substrate | - | 0.8220 | 82.20% |
| CYP2D6 substrate | - | 0.8749 | 87.49% |
| CYP3A4 inhibition | - | 0.8712 | 87.12% |
| CYP2C9 inhibition | - | 0.8398 | 83.98% |
| CYP2C19 inhibition | - | 0.7993 | 79.93% |
| CYP2D6 inhibition | - | 0.9156 | 91.56% |
| CYP1A2 inhibition | - | 0.7262 | 72.62% |
| CYP2C8 inhibition | + | 0.5247 | 52.47% |
| CYP inhibitory promiscuity | - | 0.9333 | 93.33% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9428 | 94.28% |
| Carcinogenicity (trinary) | Non-required | 0.6129 | 61.29% |
| Eye corrosion | - | 0.9802 | 98.02% |
| Eye irritation | - | 0.9675 | 96.75% |
| Skin irritation | - | 0.6947 | 69.47% |
| Skin corrosion | - | 0.9251 | 92.51% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7941 | 79.41% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8722 | 87.22% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.5524 | 55.24% |
| Acute Oral Toxicity (c) | III | 0.4853 | 48.53% |
| Estrogen receptor binding | + | 0.6523 | 65.23% |
| Androgen receptor binding | + | 0.7740 | 77.40% |
| Thyroid receptor binding | - | 0.5621 | 56.21% |
| Glucocorticoid receptor binding | + | 0.6633 | 66.33% |
| Aromatase binding | - | 0.4879 | 48.79% |
| PPAR gamma | - | 0.5778 | 57.78% |
| Honey bee toxicity | - | 0.8151 | 81.51% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9413 | 94.13% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.46% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.04% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.91% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.85% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.14% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.81% | 83.82% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.57% | 97.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.31% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.11% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.05% | 98.95% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.15% | 97.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.81% | 93.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.73% | 95.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.17% | 93.04% |
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 | 163185262 |
| LOTUS | LTS0255809 |
| wikiData | Q105188724 |