Lathyranoic acid A
| Internal ID | 52b1572c-7ff1-40f7-ae41-a99cec0eaaed |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids |
| IUPAC Name | (E)-3-[(1R,3S)-3-[(2R)-3-[(S)-acetyloxy-[(3S)-3-methyl-5-oxocyclopenten-1-yl]methyl]-2-benzoyloxybut-3-enyl]-2,2-dimethylcyclopropyl]-2-methylprop-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H34O7/c1-16-12-21(24(31)13-16)26(35-19(4)30)18(3)25(36-28(34)20-10-8-7-9-11-20)15-23-22(29(23,5)6)14-17(2)27(32)33/h7-12,14,16,22-23,25-26H,3,13,15H2,1-2,4-6H3,(H,32,33)/b17-14+/t16-,22-,23+,25-,26+/m1/s1 |
| InChI Key | LGLWXLYULSHSAA-UQVYMWQSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H34O7 |
| Molecular Weight | 494.60 g/mol |
| Exact Mass | 494.23045342 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.93 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| 850560-44-0 |
| orb1992487 |
| SCHEMBL30337607 |
| AKOS040734242 |
| FS-8408 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9877 | 98.77% |
| Caco-2 | - | 0.7591 | 75.91% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7804 | 78.04% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8739 | 87.39% |
| OATP1B3 inhibitior | + | 0.8230 | 82.30% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8876 | 88.76% |
| P-glycoprotein inhibitior | + | 0.8721 | 87.21% |
| P-glycoprotein substrate | - | 0.5518 | 55.18% |
| CYP3A4 substrate | + | 0.6556 | 65.56% |
| CYP2C9 substrate | - | 0.7314 | 73.14% |
| CYP2D6 substrate | - | 0.9110 | 91.10% |
| CYP3A4 inhibition | - | 0.6013 | 60.13% |
| CYP2C9 inhibition | - | 0.7016 | 70.16% |
| CYP2C19 inhibition | - | 0.6552 | 65.52% |
| CYP2D6 inhibition | - | 0.9368 | 93.68% |
| CYP1A2 inhibition | - | 0.7785 | 77.85% |
| CYP2C8 inhibition | + | 0.6169 | 61.69% |
| CYP inhibitory promiscuity | - | 0.8115 | 81.15% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6574 | 65.74% |
| Carcinogenicity (trinary) | Non-required | 0.6014 | 60.14% |
| Eye corrosion | - | 0.9845 | 98.45% |
| Eye irritation | - | 0.8823 | 88.23% |
| Skin irritation | - | 0.6232 | 62.32% |
| Skin corrosion | - | 0.9608 | 96.08% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4234 | 42.34% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5711 | 57.11% |
| skin sensitisation | + | 0.6701 | 67.01% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7569 | 75.69% |
| Acute Oral Toxicity (c) | III | 0.4267 | 42.67% |
| Estrogen receptor binding | + | 0.7699 | 76.99% |
| Androgen receptor binding | + | 0.5882 | 58.82% |
| Thyroid receptor binding | + | 0.6557 | 65.57% |
| Glucocorticoid receptor binding | + | 0.8264 | 82.64% |
| Aromatase binding | + | 0.5292 | 52.92% |
| PPAR gamma | + | 0.6927 | 69.27% |
| Honey bee toxicity | - | 0.6427 | 64.27% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.20% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.61% | 86.33% |
| CHEMBL240 | Q12809 | HERG | 94.98% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.48% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.21% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.31% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.02% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.66% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.55% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.89% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.11% | 82.69% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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