Kabiramide J
| Internal ID | af0e8d6e-4476-4ee6-8f90-c8d5b174598b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(10R,11S,12S,14R,16S,20S,21R,22S,24E)-20-[(2S,3S,7E,9S,10E)-11-[formyl(methyl)amino]-2-methoxy-3,7,9-trimethyl-6-oxoundeca-7,10-dienyl]-12,22-dihydroxy-10-methoxy-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/C46H65N5O13/c1-26(15-16-51(7)25-52)17-29(4)36(53)14-13-28(3)39(58-8)21-40-30(5)37(54)11-10-12-41-48-34(23-60-41)44-50-35(24-62-44)45-49-33(22-61-45)43(59-9)31(6)38(55)19-27(2)18-32(63-46(47)57)20-42(56)64-40/h10,12,15-17,22-28,30-32,37-40,43,54-55H,11,13-14,18-21H2,1-9H3,(H2,47,57)/b12-10+,16-15+,29-17+/t26-,27+,28+,30-,31+,32+,37+,38+,39+,40+,43-/m1/s1 |
| InChI Key | YGIPHYWFBPFNFA-AWOSXSGWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C46H65N5O13 |
| Molecular Weight | 896.00 g/mol |
| Exact Mass | 895.45788714 g/mol |
| Topological Polar Surface Area (TPSA) | 253.00 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 6.84 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 14 |
| CHEBI:68060 |
| CHEMBL1802297 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8513 | 85.13% |
| Caco-2 | - | 0.8625 | 86.25% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.3942 | 39.42% |
| OATP2B1 inhibitior | - | 0.5794 | 57.94% |
| OATP1B1 inhibitior | + | 0.8251 | 82.51% |
| OATP1B3 inhibitior | + | 0.9210 | 92.10% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7822 | 78.22% |
| BSEP inhibitior | + | 0.9917 | 99.17% |
| P-glycoprotein inhibitior | + | 0.7633 | 76.33% |
| P-glycoprotein substrate | + | 0.8210 | 82.10% |
| CYP3A4 substrate | + | 0.7338 | 73.38% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8723 | 87.23% |
| CYP3A4 inhibition | - | 0.5242 | 52.42% |
| CYP2C9 inhibition | - | 0.8286 | 82.86% |
| CYP2C19 inhibition | - | 0.7702 | 77.02% |
| CYP2D6 inhibition | - | 0.8899 | 88.99% |
| CYP1A2 inhibition | - | 0.6773 | 67.73% |
| CYP2C8 inhibition | + | 0.7739 | 77.39% |
| CYP inhibitory promiscuity | - | 0.9118 | 91.18% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.4780 | 47.80% |
| Eye corrosion | - | 0.9851 | 98.51% |
| Eye irritation | - | 0.9066 | 90.66% |
| Skin irritation | - | 0.7740 | 77.40% |
| Skin corrosion | - | 0.9256 | 92.56% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7235 | 72.35% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5568 | 55.68% |
| skin sensitisation | - | 0.8649 | 86.49% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.4688 | 46.88% |
| Acute Oral Toxicity (c) | III | 0.5739 | 57.39% |
| Estrogen receptor binding | + | 0.8030 | 80.30% |
| Androgen receptor binding | + | 0.7583 | 75.83% |
| Thyroid receptor binding | + | 0.6451 | 64.51% |
| Glucocorticoid receptor binding | + | 0.7954 | 79.54% |
| Aromatase binding | + | 0.5755 | 57.55% |
| PPAR gamma | + | 0.8062 | 80.62% |
| Honey bee toxicity | - | 0.6159 | 61.59% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5252 | 52.52% |
| Fish aquatic toxicity | + | 0.9485 | 94.85% |
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 | 97.71% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.52% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.11% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.90% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.08% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.94% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.68% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.52% | 94.45% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 90.20% | 92.29% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 90.04% | 95.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.84% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.88% | 95.93% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.64% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.95% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.70% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.83% | 95.89% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.61% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.19% | 99.23% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.52% | 96.21% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.06% | 90.08% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.86% | 93.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.22% | 94.73% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.21% | 93.10% |
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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| There are no matching plants. |
| PubChem | 53262840 |
| LOTUS | LTS0170636 |
| wikiData | Q27136554 |