Nimbidic acid
| Internal ID | 61d602f5-28e9-4853-889f-8ee805eb47ed |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | 2-[(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-6-(furan-3-yl)-12,14-dihydroxy-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-10-yl]acetic acid |
| SMILES (Canonical) | CC1=C2C(CC1C3=COC=C3)OC4C2(C(C5(C(CC(C6(C5C4OC6)C)O)O)C)CC(=O)O)C |
| SMILES (Isomeric) | CC1=C2[C@@H](C[C@H]1C3=COC=C3)O[C@H]4[C@@]2([C@@H]([C@]5([C@H](C[C@H]([C@@]6([C@@H]5[C@H]4OC6)C)O)O)C)CC(=O)O)C |
| InChI | InChI=1S/C26H34O7/c1-12-14(13-5-6-31-10-13)7-15-20(12)26(4)16(8-19(29)30)25(3)18(28)9-17(27)24(2)11-32-21(22(24)25)23(26)33-15/h5-6,10,14-18,21-23,27-28H,7-9,11H2,1-4H3,(H,29,30)/t14-,15-,16-,17-,18+,21-,22+,23-,24-,25+,26-/m1/s1 |
| InChI Key | QMEMRUDWBPMCGJ-SRSHEJQUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H34O7 |
| Molecular Weight | 458.50 g/mol |
| Exact Mass | 458.23045342 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 3.11 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| Nimbidic acid |
| 29803-85-8 |
| DTXSID70952244 |
| QMEMRUDWBPMCGJ-SRSHEJQUSA-N |
| [8-(Furan-3-yl)-3,5-dihydroxy-2a,5a,6a,7-tetramethyl-2a,4,5,5a,6,6a,8,9,9a,10a,10b,10c-dodecahydro-2H,3H-cyclopenta[d]naphtho[2,3-b:1,8-b'c']difuran-6-yl]acetic acid |
| 2H,3H-Cyclopenta(d')naphtho(1,8-bc:2,3-b')difuran-6-acetic acid, 8-(3-furanyl)-2a,4,5,5a,6,6a,8,9,9a,10a,10b,10c-dodecahydro-3,5-dihydroxy-2a,5a,6a,7-tetramethyl-,(2aR,3R,5S,5aR,6R,6aR,8R,9aR,10aS,10bR,10cR)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9882 | 98.82% |
| Caco-2 | - | 0.6850 | 68.50% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7535 | 75.35% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7822 | 78.22% |
| OATP1B3 inhibitior | + | 0.9554 | 95.54% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8749 | 87.49% |
| P-glycoprotein inhibitior | - | 0.5202 | 52.02% |
| P-glycoprotein substrate | + | 0.5893 | 58.93% |
| CYP3A4 substrate | + | 0.6673 | 66.73% |
| CYP2C9 substrate | - | 0.8155 | 81.55% |
| CYP2D6 substrate | - | 0.8230 | 82.30% |
| CYP3A4 inhibition | - | 0.7035 | 70.35% |
| CYP2C9 inhibition | - | 0.8696 | 86.96% |
| CYP2C19 inhibition | - | 0.8882 | 88.82% |
| CYP2D6 inhibition | - | 0.9433 | 94.33% |
| CYP1A2 inhibition | - | 0.9091 | 90.91% |
| CYP2C8 inhibition | + | 0.7193 | 71.93% |
| CYP inhibitory promiscuity | - | 0.7497 | 74.97% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Danger | 0.4460 | 44.60% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.9453 | 94.53% |
| Skin irritation | - | 0.5189 | 51.89% |
| Skin corrosion | - | 0.9459 | 94.59% |
| Ames mutagenesis | - | 0.5464 | 54.64% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7882 | 78.82% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.5646 | 56.46% |
| skin sensitisation | - | 0.8830 | 88.30% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7655 | 76.55% |
| Acute Oral Toxicity (c) | I | 0.6292 | 62.92% |
| Estrogen receptor binding | + | 0.7981 | 79.81% |
| Androgen receptor binding | + | 0.6926 | 69.26% |
| Thyroid receptor binding | + | 0.5826 | 58.26% |
| Glucocorticoid receptor binding | + | 0.8168 | 81.68% |
| Aromatase binding | + | 0.7784 | 77.84% |
| PPAR gamma | + | 0.6523 | 65.23% |
| Honey bee toxicity | - | 0.7820 | 78.20% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9957 | 99.57% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.44% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.22% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.37% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.16% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.94% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.01% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.56% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.71% | 95.56% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 86.14% | 81.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.88% | 93.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.06% | 97.50% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 81.92% | 87.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.81% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.49% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.33% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.33% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.46% | 94.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.18% | 90.24% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.06% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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