16-Deoxyporicoic Acid B
| Internal ID | c8c967d4-a84b-48d9-9527-b7564b5158cf |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 2-[(3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H44O4/c1-19(2)9-8-10-21(27(33)34)23-13-17-30(7)25-12-11-22(20(3)4)28(5,16-15-26(31)32)24(25)14-18-29(23,30)6/h9,12,14,21-23H,3,8,10-11,13,15-18H2,1-2,4-7H3,(H,31,32)(H,33,34)/t21?,22-,23+,28-,29+,30-/m0/s1 |
| InChI Key | ZYEKRDSCPDPVSG-MTGBOMLISA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C30H44O4 |
| Molecular Weight | 468.70 g/mol |
| Exact Mass | 468.32395988 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 7.20 |
| Atomic LogP (AlogP) | 7.58 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| CHEMBL388094 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9882 | 98.82% |
| Caco-2 | + | 0.5151 | 51.51% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7678 | 76.78% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.8272 | 82.72% |
| OATP1B3 inhibitior | - | 0.4528 | 45.28% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6032 | 60.32% |
| BSEP inhibitior | + | 0.9502 | 95.02% |
| P-glycoprotein inhibitior | + | 0.6469 | 64.69% |
| P-glycoprotein substrate | + | 0.5143 | 51.43% |
| CYP3A4 substrate | + | 0.6592 | 65.92% |
| CYP2C9 substrate | - | 0.6168 | 61.68% |
| CYP2D6 substrate | - | 0.8908 | 89.08% |
| CYP3A4 inhibition | - | 0.8056 | 80.56% |
| CYP2C9 inhibition | - | 0.8746 | 87.46% |
| CYP2C19 inhibition | - | 0.9201 | 92.01% |
| CYP2D6 inhibition | - | 0.9545 | 95.45% |
| CYP1A2 inhibition | - | 0.8899 | 88.99% |
| CYP2C8 inhibition | - | 0.6010 | 60.10% |
| CYP inhibitory promiscuity | - | 0.8689 | 86.89% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.7156 | 71.56% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9319 | 93.19% |
| Skin irritation | - | 0.5232 | 52.32% |
| Skin corrosion | - | 0.9598 | 95.98% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5143 | 51.43% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5409 | 54.09% |
| skin sensitisation | + | 0.5775 | 57.75% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7392 | 73.92% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7481 | 74.81% |
| Acute Oral Toxicity (c) | III | 0.6603 | 66.03% |
| Estrogen receptor binding | + | 0.7170 | 71.70% |
| Androgen receptor binding | + | 0.7312 | 73.12% |
| Thyroid receptor binding | + | 0.7268 | 72.68% |
| Glucocorticoid receptor binding | + | 0.7825 | 78.25% |
| Aromatase binding | + | 0.6878 | 68.78% |
| PPAR gamma | + | 0.6429 | 64.29% |
| Honey bee toxicity | - | 0.7482 | 74.82% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.8400 | 84.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.84% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.32% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.43% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.01% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.35% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.54% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.11% | 97.25% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.14% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.99% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.60% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.77% | 94.45% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.95% | 94.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.15% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 16736458 |
| LOTUS | LTS0081961 |
| wikiData | Q77624980 |