nodulisporic acid B
| Internal ID | 01cc5054-6311-4eb4-a1b0-745dc639433a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (2E,4E)-5-[(3S,4S,7S,8S,9R,12S,23R,24S,28R)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-2-methylpenta-2,4-dienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C43H55NO5/c1-22(2)30-20-28-33-25(29-21-39(4,5)49-40(6,7)34(29)36(33)46)19-26-27-18-24-13-14-31-41(8,16-11-12-23(3)38(47)48)32(45)15-17-42(31,9)43(24,10)37(27)44(30)35(26)28/h11-12,16,19,21,24,30-32,34,36,45-46H,1,13-15,17-18,20H2,2-10H3,(H,47,48)/b16-11+,23-12+/t24-,30+,31-,32-,34+,36+,41-,42-,43+/m0/s1 |
| InChI Key | WCAKZBQMVHYHED-XWOVQGDBSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C43H55NO5 |
| Molecular Weight | 665.90 g/mol |
| Exact Mass | 665.40802385 g/mol |
| Topological Polar Surface Area (TPSA) | 91.90 Ų |
| XlogP | 7.60 |
| Atomic LogP (AlogP) | 8.54 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| CHEMBL446129 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9843 | 98.43% |
| Caco-2 | - | 0.8160 | 81.60% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5354 | 53.54% |
| OATP2B1 inhibitior | + | 0.5702 | 57.02% |
| OATP1B1 inhibitior | + | 0.8287 | 82.87% |
| OATP1B3 inhibitior | + | 0.9016 | 90.16% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7321 | 73.21% |
| BSEP inhibitior | + | 0.9775 | 97.75% |
| P-glycoprotein inhibitior | + | 0.7924 | 79.24% |
| P-glycoprotein substrate | + | 0.7048 | 70.48% |
| CYP3A4 substrate | + | 0.7262 | 72.62% |
| CYP2C9 substrate | - | 0.7703 | 77.03% |
| CYP2D6 substrate | - | 0.8908 | 89.08% |
| CYP3A4 inhibition | - | 0.6257 | 62.57% |
| CYP2C9 inhibition | - | 0.8614 | 86.14% |
| CYP2C19 inhibition | - | 0.8311 | 83.11% |
| CYP2D6 inhibition | - | 0.8217 | 82.17% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | + | 0.7774 | 77.74% |
| CYP inhibitory promiscuity | - | 0.8113 | 81.13% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.4420 | 44.20% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.9102 | 91.02% |
| Skin irritation | - | 0.7254 | 72.54% |
| Skin corrosion | - | 0.9221 | 92.21% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4137 | 41.37% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.5178 | 51.78% |
| skin sensitisation | - | 0.8186 | 81.86% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.7302 | 73.02% |
| Acute Oral Toxicity (c) | III | 0.5603 | 56.03% |
| Estrogen receptor binding | + | 0.8034 | 80.34% |
| Androgen receptor binding | + | 0.7427 | 74.27% |
| Thyroid receptor binding | + | 0.6046 | 60.46% |
| Glucocorticoid receptor binding | + | 0.7868 | 78.68% |
| Aromatase binding | + | 0.7048 | 70.48% |
| PPAR gamma | + | 0.7345 | 73.45% |
| Honey bee toxicity | - | 0.7064 | 70.64% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9935 | 99.35% |
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 | 95.49% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.97% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.66% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.15% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.10% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.43% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.69% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.45% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.05% | 91.49% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.00% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.24% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.09% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.18% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.65% | 100.00% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 84.89% | 95.62% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.74% | 93.04% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.81% | 93.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.29% | 90.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 44331215 |
| LOTUS | LTS0022592 |
| wikiData | Q77419951 |