Nodulisporic Acid F
| Internal ID | 796ab7c5-d5c8-4445-9233-72c5800a9ed0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (E)-5-[(1S,12S,15R,16S,17S,20S)-17-hydroxy-1,16,20-trimethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraen-16-yl]-2-methylpent-2-enoic acid |
| SMILES (Canonical) | CC(=CCCC1(C2CCC3CC4=C(C3(C2(CCC1O)C)C)NC5=CC=CC=C45)C)C(=O)O |
| SMILES (Isomeric) | C/C(=C\CC[C@]1([C@@H]2CC[C@H]3CC4=C([C@@]3([C@]2(CC[C@@H]1O)C)C)NC5=CC=CC=C45)C)/C(=O)O |
| InChI | InChI=1S/C28H37NO3/c1-17(25(31)32)8-7-14-26(2)22-12-11-18-16-20-19-9-5-6-10-21(19)29-24(20)28(18,4)27(22,3)15-13-23(26)30/h5-6,8-10,18,22-23,29-30H,7,11-16H2,1-4H3,(H,31,32)/b17-8+/t18-,22-,23-,26-,27-,28+/m0/s1 |
| InChI Key | FYZYVTHTMPXJHJ-UOOBVZAFSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C28H37NO3 |
| Molecular Weight | 435.60 g/mol |
| Exact Mass | 435.27734404 g/mol |
| Topological Polar Surface Area (TPSA) | 73.30 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 5.99 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| CHEMBL458267 |
| SCHEMBL20855299 |
| (E)-5-[(1S,12S,15R,16S,17S,20S)-17-hydroxy-1,16,20-trimethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraen-16-yl]-2-methylpent-2-enoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5774 | 57.74% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.6397 | 63.97% |
| OATP2B1 inhibitior | - | 0.8611 | 86.11% |
| OATP1B1 inhibitior | + | 0.8209 | 82.09% |
| OATP1B3 inhibitior | + | 0.9349 | 93.49% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9779 | 97.79% |
| P-glycoprotein inhibitior | + | 0.6681 | 66.81% |
| P-glycoprotein substrate | + | 0.5072 | 50.72% |
| CYP3A4 substrate | + | 0.6892 | 68.92% |
| CYP2C9 substrate | - | 0.7953 | 79.53% |
| CYP2D6 substrate | - | 0.8850 | 88.50% |
| CYP3A4 inhibition | + | 0.6943 | 69.43% |
| CYP2C9 inhibition | - | 0.7934 | 79.34% |
| CYP2C19 inhibition | - | 0.5497 | 54.97% |
| CYP2D6 inhibition | - | 0.8842 | 88.42% |
| CYP1A2 inhibition | + | 0.7248 | 72.48% |
| CYP2C8 inhibition | + | 0.6671 | 66.71% |
| CYP inhibitory promiscuity | + | 0.7066 | 70.66% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5612 | 56.12% |
| Eye corrosion | - | 0.9955 | 99.55% |
| Eye irritation | - | 0.9447 | 94.47% |
| Skin irritation | - | 0.6860 | 68.60% |
| Skin corrosion | - | 0.9428 | 94.28% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6934 | 69.34% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8182 | 81.82% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.8350 | 83.50% |
| Acute Oral Toxicity (c) | III | 0.5478 | 54.78% |
| Estrogen receptor binding | + | 0.8717 | 87.17% |
| Androgen receptor binding | + | 0.6884 | 68.84% |
| Thyroid receptor binding | + | 0.7469 | 74.69% |
| Glucocorticoid receptor binding | + | 0.8266 | 82.66% |
| Aromatase binding | + | 0.8292 | 82.92% |
| PPAR gamma | + | 0.5960 | 59.60% |
| Honey bee toxicity | - | 0.8484 | 84.84% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9936 | 99.36% |
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 | 99.13% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.44% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 95.73% | 94.62% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 95.45% | 95.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.18% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.28% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.11% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.15% | 97.09% |
| CHEMBL240 | Q12809 | HERG | 88.90% | 89.76% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 87.85% | 94.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.90% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.62% | 90.17% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.66% | 88.56% |
| CHEMBL5028 | O14672 | ADAM10 | 84.38% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.23% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.21% | 93.00% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 82.24% | 95.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.70% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.70% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.62% | 94.75% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.55% | 97.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.04% | 94.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11281984 |
| LOTUS | LTS0124937 |
| wikiData | Q77484698 |