Terreulactone A
| Internal ID | 22a6fd68-eb7a-4c27-96ba-16c6f9974a8e |
| Taxonomy | Benzenoids > Phenol ethers > Anisoles |
| IUPAC Name | (1R,4R,13S,14R,16R)-13-hydroxy-16-methoxy-8-(4-methoxyphenyl)-4,14,19,19-tetramethyl-5,9,18-trioxapentacyclo[14.2.1.01,14.04,13.06,11]nonadeca-6(11),7-diene-10,15,17-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H30O9/c1-23(2)27-12-11-24(3)26(32,25(27,4)21(30)28(23,34-6)22(31)37-27)14-17-19(36-24)13-18(35-20(17)29)15-7-9-16(33-5)10-8-15/h7-10,13,32H,11-12,14H2,1-6H3/t24-,25-,26-,27-,28-/m1/s1 |
| InChI Key | AOFMVUCAUSHJLI-JQPIIJRMSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C28H30O9 |
| Molecular Weight | 510.50 g/mol |
| Exact Mass | 510.18898253 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.83 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9798 | 97.98% |
| Caco-2 | - | 0.7249 | 72.49% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8278 | 82.78% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9113 | 91.13% |
| OATP1B3 inhibitior | - | 0.3121 | 31.21% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7821 | 78.21% |
| BSEP inhibitior | + | 0.9846 | 98.46% |
| P-glycoprotein inhibitior | + | 0.7772 | 77.72% |
| P-glycoprotein substrate | - | 0.6631 | 66.31% |
| CYP3A4 substrate | + | 0.7049 | 70.49% |
| CYP2C9 substrate | - | 0.6135 | 61.35% |
| CYP2D6 substrate | - | 0.8353 | 83.53% |
| CYP3A4 inhibition | - | 0.5182 | 51.82% |
| CYP2C9 inhibition | - | 0.7742 | 77.42% |
| CYP2C19 inhibition | - | 0.8014 | 80.14% |
| CYP2D6 inhibition | - | 0.9342 | 93.42% |
| CYP1A2 inhibition | - | 0.6793 | 67.93% |
| CYP2C8 inhibition | + | 0.6329 | 63.29% |
| CYP inhibitory promiscuity | - | 0.9411 | 94.11% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4935 | 49.35% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.9033 | 90.33% |
| Skin irritation | - | 0.7434 | 74.34% |
| Skin corrosion | - | 0.9258 | 92.58% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7711 | 77.11% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5331 | 53.31% |
| skin sensitisation | - | 0.9055 | 90.55% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.6527 | 65.27% |
| Acute Oral Toxicity (c) | I | 0.4232 | 42.32% |
| Estrogen receptor binding | + | 0.8137 | 81.37% |
| Androgen receptor binding | + | 0.8045 | 80.45% |
| Thyroid receptor binding | + | 0.7206 | 72.06% |
| Glucocorticoid receptor binding | + | 0.8144 | 81.44% |
| Aromatase binding | + | 0.7512 | 75.12% |
| PPAR gamma | + | 0.7016 | 70.16% |
| Honey bee toxicity | - | 0.8167 | 81.67% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9929 | 99.29% |
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 | 96.93% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.37% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.39% | 85.14% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 95.32% | 87.67% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 94.64% | 93.99% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.35% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.21% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.72% | 86.33% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 92.29% | 81.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.77% | 93.40% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.70% | 96.77% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 90.11% | 93.31% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.02% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.47% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.36% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.12% | 99.15% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.50% | 95.89% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.43% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.75% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.21% | 92.62% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 80.98% | 95.53% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 80.06% | 91.96% |
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 | 10413983 |
| LOTUS | LTS0186158 |
| wikiData | Q104915591 |