Nodulisporic Acid C
| Internal ID | 5ab2c253-4b4f-49ff-8adc-d47468f83cad |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (2E,4E)-5-[(10R,11S,17S,18S,21S,22S,23R,26S)-11,21-dihydroxy-7,7,9,9,17,18,22-heptamethyl-13-(3-methylbut-2-enyl)-8-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,26.018,23]heptacosa-1(16),2,4(12),5,13-pentaen-22-yl]-2-methylpenta-2,4-dienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C43H57NO5/c1-23(2)13-15-26-33-27(30-22-39(4,5)49-40(6,7)34(30)36(33)46)21-28-29-20-25-14-16-31-41(8,18-11-12-24(3)38(47)48)32(45)17-19-42(31,9)43(25,10)37(29)44-35(26)28/h11-13,18,21-22,25,31-32,34,36,44-46H,14-17,19-20H2,1-10H3,(H,47,48)/b18-11+,24-12+/t25-,31-,32-,34+,36+,41-,42-,43+/m0/s1 |
| InChI Key | KYJMIMWHTSJVQB-GQQOVJSASA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C43H57NO5 |
| Molecular Weight | 667.90 g/mol |
| Exact Mass | 667.42367392 g/mol |
| Topological Polar Surface Area (TPSA) | 103.00 Ų |
| XlogP | 8.10 |
| Atomic LogP (AlogP) | 8.91 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| (2E,4E)-5-[(10R,11S,17S,18S,21S,22S,23R,26S)-11,21-dihydroxy-7,7,9,9,17,18,22-heptamethyl-13-(3-methylbut-2-enyl)-8-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,26.018,23]heptacosa-1(16),2,4(12),5,13-pentaen-22-yl]-2-methylpenta-2,4-dienoic acid |
| (2E,4E)-5-((10R,11S,17S,18S,21S,22S,23R,26S)-11,21-dihydroxy-7,7,9,9,17,18,22-heptamethyl-13-(3-methylbut-2-enyl)-8-oxa-15-azaheptacyclo(14.11.0.02,14.04,12.05,10.017,26.018,23)heptacosa-1(16),2,4(12),5,13-pentaen-22-yl)-2-methylpenta-2,4-dienoic acid |
| RefChem:166352 |
| 204205-66-3 |
| CHEMBL473525 |
| CHEBI:204092 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9914 | 99.14% |
| Caco-2 | - | 0.8276 | 82.76% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6262 | 62.62% |
| OATP2B1 inhibitior | + | 0.5696 | 56.96% |
| OATP1B1 inhibitior | + | 0.8118 | 81.18% |
| OATP1B3 inhibitior | + | 0.9184 | 91.84% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9947 | 99.47% |
| P-glycoprotein inhibitior | + | 0.8210 | 82.10% |
| P-glycoprotein substrate | + | 0.6987 | 69.87% |
| CYP3A4 substrate | + | 0.7218 | 72.18% |
| CYP2C9 substrate | - | 0.7898 | 78.98% |
| CYP2D6 substrate | - | 0.8824 | 88.24% |
| CYP3A4 inhibition | - | 0.6531 | 65.31% |
| CYP2C9 inhibition | - | 0.8838 | 88.38% |
| CYP2C19 inhibition | - | 0.8919 | 89.19% |
| CYP2D6 inhibition | - | 0.9218 | 92.18% |
| CYP1A2 inhibition | + | 0.7609 | 76.09% |
| CYP2C8 inhibition | + | 0.7897 | 78.97% |
| CYP inhibitory promiscuity | - | 0.6233 | 62.33% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4946 | 49.46% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.9157 | 91.57% |
| Skin irritation | - | 0.6827 | 68.27% |
| Skin corrosion | - | 0.9308 | 93.08% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4827 | 48.27% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5181 | 51.81% |
| skin sensitisation | - | 0.8091 | 80.91% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7936 | 79.36% |
| Acute Oral Toxicity (c) | III | 0.5020 | 50.20% |
| Estrogen receptor binding | + | 0.7959 | 79.59% |
| Androgen receptor binding | + | 0.7517 | 75.17% |
| Thyroid receptor binding | + | 0.6471 | 64.71% |
| Glucocorticoid receptor binding | + | 0.8099 | 80.99% |
| Aromatase binding | + | 0.7161 | 71.61% |
| PPAR gamma | + | 0.7180 | 71.80% |
| Honey bee toxicity | - | 0.7508 | 75.08% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9909 | 99.09% |
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 | 97.33% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.54% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.76% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.64% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.14% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.36% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.62% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.45% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.09% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.97% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.13% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.22% | 95.56% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 85.59% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.25% | 91.19% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.79% | 97.28% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 82.58% | 97.88% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.31% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.43% | 96.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10995979 |
| LOTUS | LTS0026895 |
| wikiData | Q77383687 |