9-O-Desmethyl Kabiramide B
| Internal ID | a0a92e17-ecdb-4530-aa63-6db6201a5789 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(10R,11S,12S,14R,16S,20S,21R,22S,24E)-20-[(E,2S,3S,7R,8R,9R)-11-[formyl(methyl)amino]-2,8-dimethoxy-3,7,9-trimethyl-6-oxoundec-10-enyl]-10,12,22-trihydroxy-11,14,21-trimethyl-18-oxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-16-yl] carbamate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C46H67N5O14/c1-25-17-31(64-46(47)58)19-41(56)65-39(20-38(59-8)26(2)13-14-36(54)30(6)43(60-9)27(3)15-16-51(7)24-52)28(4)35(53)11-10-12-40-48-33(22-61-40)44-50-34(23-63-44)45-49-32(21-62-45)42(57)29(5)37(55)18-25/h10,12,15-16,21-31,35,37-39,42-43,53,55,57H,11,13-14,17-20H2,1-9H3,(H2,47,58)/b12-10+,16-15+/t25-,26-,27+,28+,29-,30-,31-,35-,37-,38-,39-,42+,43+/m0/s1 |
| InChI Key | VXRUIPMXEQHYMT-PNYLVMIPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C46H67N5O14 |
| Molecular Weight | 914.00 g/mol |
| Exact Mass | 913.46845183 g/mol |
| Topological Polar Surface Area (TPSA) | 273.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 5.89 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 15 |
| CHEMBL552764 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6869 | 68.69% |
| Caco-2 | - | 0.8628 | 86.28% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Lysosomes | 0.4652 | 46.52% |
| OATP2B1 inhibitior | - | 0.7216 | 72.16% |
| OATP1B1 inhibitior | + | 0.8207 | 82.07% |
| OATP1B3 inhibitior | + | 0.9182 | 91.82% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7822 | 78.22% |
| BSEP inhibitior | + | 0.9822 | 98.22% |
| P-glycoprotein inhibitior | + | 0.7562 | 75.62% |
| P-glycoprotein substrate | + | 0.8156 | 81.56% |
| CYP3A4 substrate | + | 0.7300 | 73.00% |
| CYP2C9 substrate | - | 0.8114 | 81.14% |
| CYP2D6 substrate | - | 0.8635 | 86.35% |
| CYP3A4 inhibition | - | 0.5259 | 52.59% |
| CYP2C9 inhibition | - | 0.8550 | 85.50% |
| CYP2C19 inhibition | - | 0.8008 | 80.08% |
| CYP2D6 inhibition | - | 0.9005 | 90.05% |
| CYP1A2 inhibition | - | 0.7771 | 77.71% |
| CYP2C8 inhibition | + | 0.7728 | 77.28% |
| CYP inhibitory promiscuity | - | 0.9141 | 91.41% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5370 | 53.70% |
| Eye corrosion | - | 0.9854 | 98.54% |
| Eye irritation | - | 0.9045 | 90.45% |
| Skin irritation | - | 0.7799 | 77.99% |
| Skin corrosion | - | 0.9276 | 92.76% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7173 | 71.73% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5358 | 53.58% |
| skin sensitisation | - | 0.8707 | 87.07% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.7621 | 76.21% |
| Acute Oral Toxicity (c) | III | 0.5889 | 58.89% |
| Estrogen receptor binding | + | 0.8006 | 80.06% |
| Androgen receptor binding | + | 0.7603 | 76.03% |
| Thyroid receptor binding | + | 0.6430 | 64.30% |
| Glucocorticoid receptor binding | + | 0.7983 | 79.83% |
| Aromatase binding | + | 0.5751 | 57.51% |
| PPAR gamma | + | 0.7964 | 79.64% |
| Honey bee toxicity | - | 0.6319 | 63.19% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9142 | 91.42% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.21% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.21% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.96% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.54% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.42% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.67% | 91.11% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 92.18% | 96.76% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.91% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.78% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.17% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.33% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.84% | 97.79% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.61% | 90.08% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 87.64% | 95.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.23% | 96.00% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 86.96% | 83.10% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.93% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.15% | 93.56% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.04% | 96.21% |
| CHEMBL3837 | P07711 | Cathepsin L | 84.05% | 96.61% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.96% | 91.07% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.93% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.37% | 89.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.46% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.99% | 93.00% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 80.78% | 97.53% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.26% | 93.10% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 45270535 |
| LOTUS | LTS0007798 |
| wikiData | Q105298722 |