Jaspic Acid
| Internal ID | 80159cdc-70b1-41db-b233-d87b527bf402 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 3-[[(1S,4aS,5R,8aS)-2,5,8a-trimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-hydroxybenzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H38O3/c1-18(2)8-6-13-26(4)14-7-15-27(5)22(19(3)9-12-24(26)27)17-21-16-20(25(29)30)10-11-23(21)28/h8-11,16,22,24,28H,6-7,12-15,17H2,1-5H3,(H,29,30)/t22-,24-,26-,27+/m0/s1 |
| InChI Key | IIMZFSAVKIVVHG-DAANFHMWSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C27H38O3 |
| Molecular Weight | 410.60 g/mol |
| Exact Mass | 410.28209507 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 7.70 |
| Atomic LogP (AlogP) | 7.16 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| (-)-jaspic acid |
| CHEMBL180947 |
| BDBM50240937 |
| 4-Hydroxy-3-[(1S,4aS,5R,8aS)-2,5,8a-trimethyl-5-(4-methyl-pent-3-enyl)-1,4,4a,5,6,7,8,8a-octahydro-naphthalen-1-ylmethyl]-benzoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5363 | 53.63% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8643 | 86.43% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.8482 | 84.82% |
| OATP1B3 inhibitior | + | 0.8515 | 85.15% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9429 | 94.29% |
| P-glycoprotein inhibitior | + | 0.7059 | 70.59% |
| P-glycoprotein substrate | - | 0.6451 | 64.51% |
| CYP3A4 substrate | + | 0.6039 | 60.39% |
| CYP2C9 substrate | - | 0.6511 | 65.11% |
| CYP2D6 substrate | - | 0.8702 | 87.02% |
| CYP3A4 inhibition | - | 0.7097 | 70.97% |
| CYP2C9 inhibition | - | 0.6633 | 66.33% |
| CYP2C19 inhibition | - | 0.5096 | 50.96% |
| CYP2D6 inhibition | - | 0.8848 | 88.48% |
| CYP1A2 inhibition | + | 0.5282 | 52.82% |
| CYP2C8 inhibition | + | 0.7024 | 70.24% |
| CYP inhibitory promiscuity | - | 0.5145 | 51.45% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8911 | 89.11% |
| Carcinogenicity (trinary) | Non-required | 0.6385 | 63.85% |
| Eye corrosion | - | 0.9952 | 99.52% |
| Eye irritation | - | 0.9104 | 91.04% |
| Skin irritation | - | 0.6791 | 67.91% |
| Skin corrosion | - | 0.9742 | 97.42% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7964 | 79.64% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | + | 0.4779 | 47.79% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7488 | 74.88% |
| Acute Oral Toxicity (c) | III | 0.6395 | 63.95% |
| Estrogen receptor binding | + | 0.8392 | 83.92% |
| Androgen receptor binding | + | 0.6455 | 64.55% |
| Thyroid receptor binding | + | 0.6974 | 69.74% |
| Glucocorticoid receptor binding | + | 0.8047 | 80.47% |
| Aromatase binding | + | 0.7791 | 77.91% |
| PPAR gamma | + | 0.6435 | 64.35% |
| Honey bee toxicity | - | 0.8657 | 86.57% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| 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 | 98.48% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.95% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.20% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.84% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.65% | 95.50% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.51% | 93.40% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.15% | 91.19% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.13% | 93.99% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.35% | 94.73% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.62% | 94.62% |
| CHEMBL3194 | P02766 | Transthyretin | 84.94% | 90.71% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.35% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.72% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.66% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.47% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.33% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.06% | 93.00% |
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 | 10179787 |
| LOTUS | LTS0243501 |
| wikiData | Q105113623 |