12a-dehydroxyisoterreulactone A
| Internal ID | e2190077-0888-4de1-be4d-7842fd741630 |
| Taxonomy | Benzenoids > Phenol ethers > Anisoles |
| IUPAC Name | (1R,2R,8S,11R)-8-hydroxy-15-(4-methoxyphenyl)-2,7,7,11-tetramethyl-6,12,16-trioxatetracyclo[9.8.0.02,8.013,18]nonadeca-13(18),14-diene-5,17-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H32O7/c1-24(2)27(30)13-12-26(4)21(25(27,3)11-10-22(28)34-24)14-18-20(33-26)15-19(32-23(18)29)16-6-8-17(31-5)9-7-16/h6-9,15,21,30H,10-14H2,1-5H3/t21-,25-,26-,27-/m1/s1 |
| InChI Key | MOBUBGUDFJFGGR-HHPVDLARSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C27H32O7 |
| Molecular Weight | 468.50 g/mol |
| Exact Mass | 468.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 91.30 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 4.27 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| hydroxy-(4-methoxyphenyl)-tetramethyl-[?]dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9652 | 96.52% |
| Caco-2 | - | 0.5913 | 59.13% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7710 | 77.10% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.8939 | 89.39% |
| OATP1B3 inhibitior | - | 0.2823 | 28.23% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7821 | 78.21% |
| BSEP inhibitior | + | 0.9843 | 98.43% |
| P-glycoprotein inhibitior | + | 0.7619 | 76.19% |
| P-glycoprotein substrate | - | 0.7220 | 72.20% |
| CYP3A4 substrate | + | 0.6951 | 69.51% |
| CYP2C9 substrate | - | 0.5886 | 58.86% |
| CYP2D6 substrate | - | 0.8483 | 84.83% |
| CYP3A4 inhibition | - | 0.6463 | 64.63% |
| CYP2C9 inhibition | - | 0.8458 | 84.58% |
| CYP2C19 inhibition | - | 0.7989 | 79.89% |
| CYP2D6 inhibition | - | 0.9479 | 94.79% |
| CYP1A2 inhibition | - | 0.6574 | 65.74% |
| CYP2C8 inhibition | + | 0.6096 | 60.96% |
| CYP inhibitory promiscuity | - | 0.9764 | 97.64% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6422 | 64.22% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.9254 | 92.54% |
| Skin irritation | - | 0.7523 | 75.23% |
| Skin corrosion | - | 0.9366 | 93.66% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8750 | 87.50% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.7009 | 70.09% |
| skin sensitisation | - | 0.9064 | 90.64% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7994 | 79.94% |
| Acute Oral Toxicity (c) | II | 0.3246 | 32.46% |
| Estrogen receptor binding | + | 0.8220 | 82.20% |
| Androgen receptor binding | + | 0.7833 | 78.33% |
| Thyroid receptor binding | + | 0.6334 | 63.34% |
| Glucocorticoid receptor binding | + | 0.8536 | 85.36% |
| Aromatase binding | + | 0.7909 | 79.09% |
| PPAR gamma | + | 0.6536 | 65.36% |
| Honey bee toxicity | - | 0.7994 | 79.94% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9916 | 99.16% |
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 | 99.32% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.23% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.73% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.47% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.55% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.51% | 97.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.44% | 93.40% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.92% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.81% | 90.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.08% | 93.99% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.41% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.95% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.78% | 95.89% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 87.37% | 93.31% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.64% | 92.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.28% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.73% | 96.77% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.28% | 85.30% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.21% | 96.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.18% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 129905724 |
| LOTUS | LTS0220601 |
| wikiData | Q75066780 |