2,3-Dihydroalbocycline
| Internal ID | 40e1dcea-2457-4c45-9a23-798a2b2dd27a |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (5S,6Z,8S,9Z,13S,14R)-5-hydroxy-8-methoxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H30O4/c1-13-7-6-8-14(2)16(21-5)9-11-18(4,20)12-10-17(19)22-15(13)3/h8-9,11,13,15-16,20H,6-7,10,12H2,1-5H3/b11-9-,14-8-/t13-,15+,16-,18+/m0/s1 |
| InChI Key | XIHUXEHAQPSMTF-NCERHOPOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H30O4 |
| Molecular Weight | 310.40 g/mol |
| Exact Mass | 310.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.40 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| Albocycline, 2,3-dihydro- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9862 | 98.62% |
| Caco-2 | + | 0.8617 | 86.17% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6339 | 63.39% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9043 | 90.43% |
| OATP1B3 inhibitior | + | 0.9542 | 95.42% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.5898 | 58.98% |
| P-glycoprotein inhibitior | - | 0.7714 | 77.14% |
| P-glycoprotein substrate | - | 0.8546 | 85.46% |
| CYP3A4 substrate | + | 0.6236 | 62.36% |
| CYP2C9 substrate | - | 0.8251 | 82.51% |
| CYP2D6 substrate | - | 0.8818 | 88.18% |
| CYP3A4 inhibition | - | 0.8118 | 81.18% |
| CYP2C9 inhibition | - | 0.8891 | 88.91% |
| CYP2C19 inhibition | - | 0.9019 | 90.19% |
| CYP2D6 inhibition | - | 0.9518 | 95.18% |
| CYP1A2 inhibition | - | 0.7402 | 74.02% |
| CYP2C8 inhibition | - | 0.6590 | 65.90% |
| CYP inhibitory promiscuity | - | 0.9589 | 95.89% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8271 | 82.71% |
| Carcinogenicity (trinary) | Non-required | 0.6132 | 61.32% |
| Eye corrosion | - | 0.9791 | 97.91% |
| Eye irritation | - | 0.9640 | 96.40% |
| Skin irritation | + | 0.5125 | 51.25% |
| Skin corrosion | - | 0.9321 | 93.21% |
| Ames mutagenesis | - | 0.6895 | 68.95% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6476 | 64.76% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5081 | 50.81% |
| skin sensitisation | - | 0.6560 | 65.60% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6515 | 65.15% |
| Acute Oral Toxicity (c) | III | 0.5986 | 59.86% |
| Estrogen receptor binding | + | 0.5526 | 55.26% |
| Androgen receptor binding | - | 0.6529 | 65.29% |
| Thyroid receptor binding | - | 0.4950 | 49.50% |
| Glucocorticoid receptor binding | + | 0.7431 | 74.31% |
| Aromatase binding | - | 0.7233 | 72.33% |
| PPAR gamma | - | 0.6555 | 65.55% |
| Honey bee toxicity | - | 0.8460 | 84.60% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.6926 | 69.26% |
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 | 91.45% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.15% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.38% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.34% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.19% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.73% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.40% | 97.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 87.19% | 93.67% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.42% | 93.40% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.31% | 99.23% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.79% | 96.43% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.54% | 94.80% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.53% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.09% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.09% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.05% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.18% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.08% | 91.07% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.30% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.88% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6443598 |
| LOTUS | LTS0081282 |
| wikiData | Q75065101 |