Caldorin
| Internal ID | 3c51d852-be61-4151-9d78-d2ea4ab9c04b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | (1R,2S,4aS,8aS)-2-hydroxy-N-(3-methylbutyl)-2-propyl-4a,5,8,8a-tetrahydro-1H-naphthalene-1-carboxamide |
| SMILES (Canonical) | CCCC1(C=CC2CC=CCC2C1C(=O)NCCC(C)C)O |
| SMILES (Isomeric) | CCC[C@@]1(C=C[C@@H]2CC=CC[C@@H]2[C@H]1C(=O)NCCC(C)C)O |
| InChI | InChI=1S/C19H31NO2/c1-4-11-19(22)12-9-15-7-5-6-8-16(15)17(19)18(21)20-13-10-14(2)3/h5-6,9,12,14-17,22H,4,7-8,10-11,13H2,1-3H3,(H,20,21)/t15-,16-,17-,19-/m0/s1 |
| InChI Key | PLVLPRNEONNYSF-DWRORGKVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H31NO2 |
| Molecular Weight | 305.50 g/mol |
| Exact Mass | 305.235479232 g/mol |
| Topological Polar Surface Area (TPSA) | 49.30 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.45 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| DTXSID101047529 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9967 | 99.67% |
| Caco-2 | + | 0.6003 | 60.03% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6335 | 63.35% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.9144 | 91.44% |
| OATP1B3 inhibitior | + | 0.9415 | 94.15% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6064 | 60.64% |
| BSEP inhibitior | - | 0.5938 | 59.38% |
| P-glycoprotein inhibitior | - | 0.8251 | 82.51% |
| P-glycoprotein substrate | + | 0.6608 | 66.08% |
| CYP3A4 substrate | + | 0.5985 | 59.85% |
| CYP2C9 substrate | - | 0.5906 | 59.06% |
| CYP2D6 substrate | - | 0.8521 | 85.21% |
| CYP3A4 inhibition | - | 0.8598 | 85.98% |
| CYP2C9 inhibition | - | 0.6023 | 60.23% |
| CYP2C19 inhibition | - | 0.6456 | 64.56% |
| CYP2D6 inhibition | - | 0.7445 | 74.45% |
| CYP1A2 inhibition | - | 0.7399 | 73.99% |
| CYP2C8 inhibition | - | 0.8976 | 89.76% |
| CYP inhibitory promiscuity | + | 0.5476 | 54.76% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6171 | 61.71% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9925 | 99.25% |
| Skin irritation | - | 0.7831 | 78.31% |
| Skin corrosion | - | 0.9377 | 93.77% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3908 | 39.08% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.5303 | 53.03% |
| skin sensitisation | - | 0.8450 | 84.50% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.7378 | 73.78% |
| Acute Oral Toxicity (c) | III | 0.6644 | 66.44% |
| Estrogen receptor binding | - | 0.6030 | 60.30% |
| Androgen receptor binding | + | 0.5493 | 54.93% |
| Thyroid receptor binding | + | 0.6767 | 67.67% |
| Glucocorticoid receptor binding | - | 0.4800 | 48.00% |
| Aromatase binding | - | 0.7813 | 78.13% |
| PPAR gamma | - | 0.6223 | 62.23% |
| Honey bee toxicity | - | 0.9183 | 91.83% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8673 | 86.73% |
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 | 99.14% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.41% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.87% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.95% | 98.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 90.84% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.95% | 93.56% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 88.53% | 92.12% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.15% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.94% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.63% | 94.45% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.58% | 98.59% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 85.41% | 94.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.31% | 90.08% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.67% | 97.50% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.66% | 92.86% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.85% | 85.14% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.46% | 97.29% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.86% | 98.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.81% | 91.19% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 82.70% | 100.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.69% | 89.63% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.35% | 90.71% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 81.61% | 95.34% |
| CHEMBL268 | P43235 | Cathepsin K | 81.55% | 96.85% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.33% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.06% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.63% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.29% | 96.47% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.21% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139591244 |
| LOTUS | LTS0080003 |
| wikiData | Q105211263 |