NeokadsuranicacidC
| Internal ID | 2eac0fb0-4d3a-4062-92cb-0e09f323d187 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (Z,6R)-6-[(4aR,6bR,9R,10S,10aR,11bS)-10-hydroxy-4,4,6b,10,11b-pentamethyl-3-oxo-1,2,4a,5,6,7,8,9,10a,11-decahydrobenzo[a]fluoren-9-yl]-2-methylhept-2-enoic acid |
| SMILES (Canonical) | CC(CCC=C(C)C(=O)O)C1CCC2(C(C1(C)O)CC3=C2CCC4C3(CCC(=O)C4(C)C)C)C |
| SMILES (Isomeric) | C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@@]2([C@H]([C@@]1(C)O)CC3=C2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C |
| InChI | InChI=1S/C30H46O4/c1-18(9-8-10-19(2)26(32)33)20-13-15-28(5)21-11-12-23-27(3,4)25(31)14-16-29(23,6)22(21)17-24(28)30(20,7)34/h10,18,20,23-24,34H,8-9,11-17H2,1-7H3,(H,32,33)/b19-10-/t18-,20-,23+,24-,28+,29-,30+/m1/s1 |
| InChI Key | NAGTVDUVARKYON-MVIFQAJNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O4 |
| Molecular Weight | 470.70 g/mol |
| Exact Mass | 470.33960994 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 6.72 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| NeokadsuranicacidC |
| Neokadsuranic acid C |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9918 | 99.18% |
| Caco-2 | - | 0.5131 | 51.31% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8902 | 89.02% |
| OATP2B1 inhibitior | - | 0.7173 | 71.73% |
| OATP1B1 inhibitior | + | 0.7689 | 76.89% |
| OATP1B3 inhibitior | - | 0.5216 | 52.16% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5782 | 57.82% |
| BSEP inhibitior | + | 0.9385 | 93.85% |
| P-glycoprotein inhibitior | + | 0.5848 | 58.48% |
| P-glycoprotein substrate | - | 0.7057 | 70.57% |
| CYP3A4 substrate | + | 0.6383 | 63.83% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9197 | 91.97% |
| CYP3A4 inhibition | - | 0.8406 | 84.06% |
| CYP2C9 inhibition | - | 0.9343 | 93.43% |
| CYP2C19 inhibition | - | 0.9617 | 96.17% |
| CYP2D6 inhibition | - | 0.9607 | 96.07% |
| CYP1A2 inhibition | - | 0.9104 | 91.04% |
| CYP2C8 inhibition | - | 0.7164 | 71.64% |
| CYP inhibitory promiscuity | - | 0.8502 | 85.02% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6953 | 69.53% |
| Eye corrosion | - | 0.9955 | 99.55% |
| Eye irritation | - | 0.9265 | 92.65% |
| Skin irritation | + | 0.6673 | 66.73% |
| Skin corrosion | - | 0.9579 | 95.79% |
| Ames mutagenesis | - | 0.5354 | 53.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3978 | 39.78% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.6500 | 65.00% |
| skin sensitisation | - | 0.6157 | 61.57% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.6801 | 68.01% |
| Acute Oral Toxicity (c) | III | 0.7254 | 72.54% |
| Estrogen receptor binding | + | 0.7818 | 78.18% |
| Androgen receptor binding | + | 0.6977 | 69.77% |
| Thyroid receptor binding | + | 0.6657 | 66.57% |
| Glucocorticoid receptor binding | + | 0.8069 | 80.69% |
| Aromatase binding | + | 0.7712 | 77.12% |
| PPAR gamma | + | 0.7303 | 73.03% |
| Honey bee toxicity | - | 0.8883 | 88.83% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 96.95% | 98.95% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 94.23% | 95.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.98% | 91.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.23% | 93.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 90.15% | 97.05% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.94% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.67% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.56% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.71% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.20% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.26% | 94.45% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 84.82% | 95.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.73% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.41% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.15% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.03% | 94.75% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.91% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.64% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.05% | 90.08% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.93% | 93.04% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.36% | 98.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.84% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 145709215 |
| LOTUS | LTS0028660 |
| wikiData | Q105176241 |