Albocycline D
| Internal ID | e71a71bc-b512-42ef-b168-f7b911683d41 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (3E,5R,6E,8S,13R,14R)-5,10-dihydroxy-8-methoxy-5,13,14-trimethyl-9-methylidene-1-oxacyclotetradeca-3,6-dien-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H28O5/c1-12-6-7-15(19)13(2)16(22-5)8-10-18(4,21)11-9-17(20)23-14(12)3/h8-12,14-16,19,21H,2,6-7H2,1,3-5H3/b10-8+,11-9+/t12-,14-,15?,16+,18-/m1/s1 |
| InChI Key | YSCUFWGWXDIJNP-YRWNCGEKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H28O5 |
| Molecular Weight | 324.40 g/mol |
| Exact Mass | 324.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.14 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| RefChem:110563 |
| CHEBI:207367 |
| (3E,5R,6E,8S,13R,14R)-5,10-dihydroxy-8-methoxy-5,13,14-trimethyl-9-methylidene-1-oxacyclotetradeca-3,6-dien-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9783 | 97.83% |
| Caco-2 | + | 0.6480 | 64.80% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5768 | 57.68% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8873 | 88.73% |
| OATP1B3 inhibitior | + | 0.9134 | 91.34% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.6890 | 68.90% |
| P-glycoprotein inhibitior | - | 0.8019 | 80.19% |
| P-glycoprotein substrate | - | 0.7764 | 77.64% |
| CYP3A4 substrate | + | 0.6273 | 62.73% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8917 | 89.17% |
| CYP3A4 inhibition | - | 0.7013 | 70.13% |
| CYP2C9 inhibition | - | 0.8490 | 84.90% |
| CYP2C19 inhibition | - | 0.8307 | 83.07% |
| CYP2D6 inhibition | - | 0.9527 | 95.27% |
| CYP1A2 inhibition | - | 0.6651 | 66.51% |
| CYP2C8 inhibition | - | 0.6627 | 66.27% |
| CYP inhibitory promiscuity | - | 0.9540 | 95.40% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8071 | 80.71% |
| Carcinogenicity (trinary) | Non-required | 0.6000 | 60.00% |
| Eye corrosion | - | 0.9779 | 97.79% |
| Eye irritation | - | 0.9595 | 95.95% |
| Skin irritation | - | 0.5408 | 54.08% |
| Skin corrosion | - | 0.9214 | 92.14% |
| Ames mutagenesis | - | 0.6854 | 68.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4839 | 48.39% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.7699 | 76.99% |
| skin sensitisation | - | 0.6886 | 68.86% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.5572 | 55.72% |
| Acute Oral Toxicity (c) | III | 0.4666 | 46.66% |
| Estrogen receptor binding | + | 0.7289 | 72.89% |
| Androgen receptor binding | - | 0.6510 | 65.10% |
| Thyroid receptor binding | - | 0.5691 | 56.91% |
| Glucocorticoid receptor binding | + | 0.7176 | 71.76% |
| Aromatase binding | - | 0.5059 | 50.59% |
| PPAR gamma | - | 0.5472 | 54.72% |
| Honey bee toxicity | - | 0.8375 | 83.75% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8287 | 82.87% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.57% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.54% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.40% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.10% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.02% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.99% | 99.23% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.56% | 96.43% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.26% | 94.80% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.04% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.01% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.93% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.01% | 91.07% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.73% | 97.05% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.62% | 92.94% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 80.59% | 91.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.07% | 97.09% |
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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| PubChem | 146682827 |
| LOTUS | LTS0000633 |
| wikiData | Q105359527 |