Isoterreulactone A
| Internal ID | 4203f784-8fd6-46ad-86f1-77c9bd790098 |
| Taxonomy | Benzenoids > Phenol ethers > Anisoles |
| IUPAC Name | (1S,2S,8S,11R)-1,8-dihydroxy-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) | CC1(C2(CCC3(C(C2(CCC(=O)O1)C)(CC4=C(O3)C=C(OC4=O)C5=CC=C(C=C5)OC)O)C)O)C |
| SMILES (Isomeric) | C[C@]12CCC(=O)OC([C@@]1(CC[C@@]3([C@@]2(CC4=C(O3)C=C(OC4=O)C5=CC=C(C=C5)OC)O)C)O)(C)C |
| InChI | InChI=1S/C27H32O8/c1-23(2)26(30)13-12-25(4)27(31,24(26,3)11-10-21(28)35-23)15-18-20(34-25)14-19(33-22(18)29)16-6-8-17(32-5)9-7-16/h6-9,14,30-31H,10-13,15H2,1-5H3/t24-,25+,26+,27-/m0/s1 |
| InChI Key | DSOGYBQXIUXXBY-YAOOYPAMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H32O8 |
| Molecular Weight | 484.50 g/mol |
| Exact Mass | 484.20971797 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 3.39 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| (1S,2S,8S,11R)-1,8-Dihydroxy-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 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9087 | 90.87% |
| Caco-2 | - | 0.6719 | 67.19% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6352 | 63.52% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.9132 | 91.32% |
| OATP1B3 inhibitior | + | 0.8298 | 82.98% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8071 | 80.71% |
| BSEP inhibitior | + | 0.9540 | 95.40% |
| P-glycoprotein inhibitior | + | 0.7160 | 71.60% |
| P-glycoprotein substrate | - | 0.7409 | 74.09% |
| CYP3A4 substrate | + | 0.6979 | 69.79% |
| CYP2C9 substrate | - | 0.6117 | 61.17% |
| CYP2D6 substrate | - | 0.8455 | 84.55% |
| CYP3A4 inhibition | - | 0.6467 | 64.67% |
| CYP2C9 inhibition | - | 0.8427 | 84.27% |
| CYP2C19 inhibition | - | 0.8496 | 84.96% |
| CYP2D6 inhibition | - | 0.9257 | 92.57% |
| CYP1A2 inhibition | - | 0.6984 | 69.84% |
| CYP2C8 inhibition | + | 0.5414 | 54.14% |
| CYP inhibitory promiscuity | - | 0.9661 | 96.61% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6592 | 65.92% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.8985 | 89.85% |
| Skin irritation | - | 0.7561 | 75.61% |
| Skin corrosion | - | 0.9340 | 93.40% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8170 | 81.70% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.6167 | 61.67% |
| skin sensitisation | - | 0.9041 | 90.41% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7364 | 73.64% |
| Acute Oral Toxicity (c) | II | 0.3333 | 33.33% |
| Estrogen receptor binding | + | 0.8164 | 81.64% |
| Androgen receptor binding | + | 0.7960 | 79.60% |
| Thyroid receptor binding | + | 0.6722 | 67.22% |
| Glucocorticoid receptor binding | + | 0.8020 | 80.20% |
| Aromatase binding | + | 0.8051 | 80.51% |
| PPAR gamma | + | 0.6707 | 67.07% |
| Honey bee toxicity | - | 0.8307 | 83.07% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9900 | 99.00% |
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 | 98.86% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.81% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.65% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.16% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.96% | 95.56% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 92.32% | 93.31% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.46% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.86% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.37% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.61% | 93.99% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.34% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.64% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.47% | 96.77% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.27% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.08% | 95.89% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.45% | 93.40% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.09% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.76% | 92.62% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 80.76% | 91.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.57% | 95.50% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.06% | 97.28% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11340681 |
| LOTUS | LTS0096156 |
| wikiData | Q105185089 |