Deoxynortrichoharzin
| Internal ID | febff5ec-53d8-4aeb-bec7-016403252fac |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Hydroxy fatty acids |
| IUPAC Name | (E)-5-[[(1S,2R,4R,4aS,5S,6S,8aR)-5-acetyl-6-[(2R)-butan-2-yl]-1-hydroxy-4,5-dimethyl-2,3,4,4a,6,8a-hexahydro-1H-naphthalen-2-yl]oxy]-3-methyl-5-oxopent-3-enoic acid |
| SMILES (Canonical) | CCC(C)C1C=CC2C(C1(C)C(=O)C)C(CC(C2O)OC(=O)C=C(C)CC(=O)O)C |
| SMILES (Isomeric) | CC[C@@H](C)[C@H]1C=C[C@@H]2[C@@H]([C@@]1(C)C(=O)C)[C@@H](C[C@H]([C@H]2O)OC(=O)/C=C(\C)/CC(=O)O)C |
| InChI | InChI=1S/C24H36O6/c1-7-14(3)18-9-8-17-22(24(18,6)16(5)25)15(4)12-19(23(17)29)30-21(28)11-13(2)10-20(26)27/h8-9,11,14-15,17-19,22-23,29H,7,10,12H2,1-6H3,(H,26,27)/b13-11+/t14-,15-,17-,18-,19-,22+,23+,24+/m1/s1 |
| InChI Key | FUTZVCABGNACKX-QKIFKDKCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H36O6 |
| Molecular Weight | 420.50 g/mol |
| Exact Mass | 420.25118886 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.78 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| (E)-5-[[(1S,2R,4R,4aS,5S,6S,8aR)-5-acetyl-6-[(2R)-butan-2-yl]-1-hydroxy-4,5-dimethyl-2,3,4,4a,6,8a-hexahydro-1H-naphthalen-2-yl]oxy]-3-methyl-5-oxopent-3-enoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9930 | 99.30% |
| Caco-2 | - | 0.7304 | 73.04% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7166 | 71.66% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8523 | 85.23% |
| OATP1B3 inhibitior | + | 0.9387 | 93.87% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.5682 | 56.82% |
| P-glycoprotein inhibitior | - | 0.4731 | 47.31% |
| P-glycoprotein substrate | + | 0.5293 | 52.93% |
| CYP3A4 substrate | + | 0.6565 | 65.65% |
| CYP2C9 substrate | - | 0.8037 | 80.37% |
| CYP2D6 substrate | - | 0.9133 | 91.33% |
| CYP3A4 inhibition | - | 0.7054 | 70.54% |
| CYP2C9 inhibition | - | 0.8937 | 89.37% |
| CYP2C19 inhibition | - | 0.9123 | 91.23% |
| CYP2D6 inhibition | - | 0.9300 | 93.00% |
| CYP1A2 inhibition | - | 0.9441 | 94.41% |
| CYP2C8 inhibition | - | 0.7147 | 71.47% |
| CYP inhibitory promiscuity | - | 0.8338 | 83.38% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9243 | 92.43% |
| Carcinogenicity (trinary) | Non-required | 0.5576 | 55.76% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.9688 | 96.88% |
| Skin irritation | - | 0.6030 | 60.30% |
| Skin corrosion | - | 0.9468 | 94.68% |
| Ames mutagenesis | - | 0.6754 | 67.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4515 | 45.15% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5042 | 50.42% |
| skin sensitisation | - | 0.5291 | 52.91% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.8035 | 80.35% |
| Acute Oral Toxicity (c) | III | 0.6001 | 60.01% |
| Estrogen receptor binding | + | 0.7196 | 71.96% |
| Androgen receptor binding | + | 0.5306 | 53.06% |
| Thyroid receptor binding | + | 0.6035 | 60.35% |
| Glucocorticoid receptor binding | + | 0.7538 | 75.38% |
| Aromatase binding | + | 0.5991 | 59.91% |
| PPAR gamma | - | 0.6011 | 60.11% |
| Honey bee toxicity | - | 0.6584 | 65.84% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9802 | 98.02% |
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 | 98.98% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.87% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.88% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.73% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.44% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.30% | 91.19% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.75% | 96.47% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.11% | 96.38% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 90.67% | 95.71% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 89.69% | 98.75% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 87.42% | 89.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.52% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.20% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.89% | 96.00% |
| CHEMBL3776 | Q14790 | Caspase-8 | 84.59% | 97.06% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.67% | 94.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.05% | 93.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.33% | 91.07% |
| CHEMBL5028 | O14672 | ADAM10 | 81.82% | 97.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.09% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.55% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10645803 |
| LOTUS | LTS0054152 |
| wikiData | Q77511175 |