2,18-seco-lankacidinol B
| Internal ID | 08aa1255-9b10-4ded-9ba8-89a5d6ecf9e9 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | (2R,3R)-4-hydroxy-3,5-dimethyl-2-[(2S,3E,5E,8S,9E,11E)-2,8,13-trihydroxy-5,11-dimethyltrideca-3,5,9,11-tetraenyl]-2,3-dihydropyran-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H32O6/c1-14(5-8-18(24)9-6-15(2)11-12-23)7-10-19(25)13-20-16(3)21(26)17(4)22(27)28-20/h5-7,9-11,16,18-20,23-26H,8,12-13H2,1-4H3/b9-6+,10-7+,14-5+,15-11+/t16-,18+,19-,20-/m1/s1 |
| InChI Key | JGMRIWYAEMPDLG-QTDJHBEQSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C22H32O6 |
| Molecular Weight | 392.50 g/mol |
| Exact Mass | 392.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.88 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9031 | 90.31% |
| Caco-2 | - | 0.5811 | 58.11% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7679 | 76.79% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8738 | 87.38% |
| OATP1B3 inhibitior | + | 0.9586 | 95.86% |
| MATE1 inhibitior | - | 0.8612 | 86.12% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7919 | 79.19% |
| P-glycoprotein inhibitior | - | 0.5089 | 50.89% |
| P-glycoprotein substrate | - | 0.7543 | 75.43% |
| CYP3A4 substrate | + | 0.5783 | 57.83% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8930 | 89.30% |
| CYP3A4 inhibition | - | 0.8485 | 84.85% |
| CYP2C9 inhibition | - | 0.9471 | 94.71% |
| CYP2C19 inhibition | - | 0.8498 | 84.98% |
| CYP2D6 inhibition | - | 0.9053 | 90.53% |
| CYP1A2 inhibition | - | 0.8576 | 85.76% |
| CYP2C8 inhibition | - | 0.8205 | 82.05% |
| CYP inhibitory promiscuity | - | 0.9041 | 90.41% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8741 | 87.41% |
| Carcinogenicity (trinary) | Non-required | 0.7197 | 71.97% |
| Eye corrosion | - | 0.9771 | 97.71% |
| Eye irritation | - | 0.9405 | 94.05% |
| Skin irritation | - | 0.6406 | 64.06% |
| Skin corrosion | - | 0.9412 | 94.12% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7494 | 74.94% |
| Micronuclear | - | 0.6982 | 69.82% |
| Hepatotoxicity | + | 0.5679 | 56.79% |
| skin sensitisation | - | 0.8301 | 83.01% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.5948 | 59.48% |
| Acute Oral Toxicity (c) | III | 0.5615 | 56.15% |
| Estrogen receptor binding | + | 0.7038 | 70.38% |
| Androgen receptor binding | - | 0.5551 | 55.51% |
| Thyroid receptor binding | + | 0.5855 | 58.55% |
| Glucocorticoid receptor binding | + | 0.6369 | 63.69% |
| Aromatase binding | + | 0.6352 | 63.52% |
| PPAR gamma | + | 0.6289 | 62.89% |
| Honey bee toxicity | - | 0.8288 | 82.88% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | - | 0.4855 | 48.55% |
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 |
|---|---|---|---|---|
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.41% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.34% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.14% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.03% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.24% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.09% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.95% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.90% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.24% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.85% | 93.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.42% | 90.08% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.07% | 83.82% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139589504 |
| LOTUS | LTS0116107 |
| wikiData | Q105127535 |