Kabiramide D
| Internal ID | b833300f-6b3c-4661-ab6c-98a34620022b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | N-[(E,3R,4R,5R,9S,10S)-11-[(10R,11S,12S,14S,16S,20S,21R,22S,24E)-12,16-dihydroxy-10,22-dimethoxy-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-20-yl]-4,10-dimethoxy-3,5,9-trimethyl-6-oxoundec-1-enyl]-N-methylformamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C47H70N4O13/c1-27-19-33(53)21-43(56)64-41(22-40(58-9)28(2)15-16-37(54)30(4)44(59-10)29(3)17-18-51(7)26-52)32(6)39(57-8)13-12-14-42-48-35(24-61-42)46-50-36(25-63-46)47-49-34(23-62-47)45(60-11)31(5)38(55)20-27/h12,14,17-18,23-33,38-41,44-45,53,55H,13,15-16,19-22H2,1-11H3/b14-12+,18-17+/t27-,28-,29+,30-,31-,32+,33-,38-,39-,40-,41-,44+,45+/m0/s1 |
| InChI Key | MHMMVHZHFBPYJC-NODZMMCWSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C47H70N4O13 |
| Molecular Weight | 899.10 g/mol |
| Exact Mass | 898.49393830 g/mol |
| Topological Polar Surface Area (TPSA) | 219.00 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 7.10 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 16 |
| CHEBI:68064 |
| CHEMBL1802299 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6362 | 63.62% |
| Caco-2 | - | 0.8618 | 86.18% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4665 | 46.65% |
| OATP2B1 inhibitior | - | 0.7189 | 71.89% |
| OATP1B1 inhibitior | + | 0.8044 | 80.44% |
| OATP1B3 inhibitior | + | 0.9113 | 91.13% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7822 | 78.22% |
| BSEP inhibitior | + | 0.9815 | 98.15% |
| P-glycoprotein inhibitior | + | 0.7618 | 76.18% |
| P-glycoprotein substrate | + | 0.8134 | 81.34% |
| CYP3A4 substrate | + | 0.7292 | 72.92% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8706 | 87.06% |
| CYP3A4 inhibition | - | 0.5611 | 56.11% |
| CYP2C9 inhibition | - | 0.8769 | 87.69% |
| CYP2C19 inhibition | - | 0.8350 | 83.50% |
| CYP2D6 inhibition | - | 0.9069 | 90.69% |
| CYP1A2 inhibition | - | 0.8124 | 81.24% |
| CYP2C8 inhibition | + | 0.7573 | 75.73% |
| CYP inhibitory promiscuity | - | 0.8933 | 89.33% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5422 | 54.22% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9059 | 90.59% |
| Skin irritation | - | 0.7832 | 78.32% |
| Skin corrosion | - | 0.9338 | 93.38% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7797 | 77.97% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.6108 | 61.08% |
| skin sensitisation | - | 0.8832 | 88.32% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6653 | 66.53% |
| Acute Oral Toxicity (c) | III | 0.6335 | 63.35% |
| Estrogen receptor binding | + | 0.7789 | 77.89% |
| Androgen receptor binding | + | 0.7527 | 75.27% |
| Thyroid receptor binding | + | 0.6429 | 64.29% |
| Glucocorticoid receptor binding | + | 0.7852 | 78.52% |
| Aromatase binding | + | 0.5808 | 58.08% |
| PPAR gamma | + | 0.7989 | 79.89% |
| Honey bee toxicity | - | 0.6248 | 62.48% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8909 | 89.09% |
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 | 98.59% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.48% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.42% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.59% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.09% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.62% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.05% | 97.09% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 89.23% | 93.10% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.72% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.18% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.23% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.12% | 90.71% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.17% | 90.08% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 85.96% | 83.10% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.31% | 93.56% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 83.80% | 95.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.24% | 91.19% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.18% | 97.79% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.13% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.12% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.12% | 96.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.80% | 93.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.24% | 95.50% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 81.10% | 87.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 53262875 |
| LOTUS | LTS0067460 |
| wikiData | Q27136557 |