(1R,9S,10S)-3,4-dimethoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,13-tetraene-8,12,15-trione
| Internal ID | a80250a5-6196-449f-b761-655a028c3ad9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (1R,9S,10S)-3,4-dimethoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,13-tetraene-8,12,15-trione |
| SMILES (Canonical) | CC(C)C1=C(C(=C2C(=C1)C(=O)C3C4C2(C=CC(=O)C4(C)C)C(=O)O3)OC)OC |
| SMILES (Isomeric) | CC(C)C1=C(C(=C2C(=C1)C(=O)[C@@H]3[C@@H]4[C@@]2(C=CC(=O)C4(C)C)C(=O)O3)OC)OC |
| InChI | InChI=1S/C22H24O6/c1-10(2)11-9-12-14(17(27-6)16(11)26-5)22-8-7-13(23)21(3,4)19(22)18(15(12)24)28-20(22)25/h7-10,18-19H,1-6H3/t18-,19+,22+/m1/s1 |
| InChI Key | DCGPWGGQZOPSKB-DXIQSLLYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H24O6 |
| Molecular Weight | 384.40 g/mol |
| Exact Mass | 384.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.97 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (1R,9S,10S)-3,4-dimethoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,13-tetraene-8,12,15-trione](https://plantaedb.com/storage/docs/compounds/2023/07/141de4c0-256b-11ee-a24c-97eb221436e9.jpg "2D Structure of (1R,9S,10S)-3,4-dimethoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,13-tetraene-8,12,15-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9935 | 99.35% |
| Caco-2 | + | 0.7531 | 75.31% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6765 | 67.65% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8833 | 88.33% |
| OATP1B3 inhibitior | + | 0.9338 | 93.38% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.5641 | 56.41% |
| P-glycoprotein inhibitior | + | 0.6434 | 64.34% |
| P-glycoprotein substrate | - | 0.6868 | 68.68% |
| CYP3A4 substrate | + | 0.6386 | 63.86% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8661 | 86.61% |
| CYP3A4 inhibition | + | 0.8316 | 83.16% |
| CYP2C9 inhibition | - | 0.6035 | 60.35% |
| CYP2C19 inhibition | + | 0.5621 | 56.21% |
| CYP2D6 inhibition | - | 0.8638 | 86.38% |
| CYP1A2 inhibition | + | 0.5342 | 53.42% |
| CYP2C8 inhibition | - | 0.6335 | 63.35% |
| CYP inhibitory promiscuity | + | 0.7273 | 72.73% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9443 | 94.43% |
| Carcinogenicity (trinary) | Danger | 0.4660 | 46.60% |
| Eye corrosion | - | 0.9784 | 97.84% |
| Eye irritation | - | 0.7812 | 78.12% |
| Skin irritation | - | 0.8032 | 80.32% |
| Skin corrosion | - | 0.9447 | 94.47% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5079 | 50.79% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.6324 | 63.24% |
| skin sensitisation | - | 0.7815 | 78.15% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.5456 | 54.56% |
| Acute Oral Toxicity (c) | III | 0.4891 | 48.91% |
| Estrogen receptor binding | + | 0.8721 | 87.21% |
| Androgen receptor binding | + | 0.5935 | 59.35% |
| Thyroid receptor binding | + | 0.6265 | 62.65% |
| Glucocorticoid receptor binding | + | 0.5890 | 58.90% |
| Aromatase binding | - | 0.5621 | 56.21% |
| PPAR gamma | + | 0.8180 | 81.80% |
| Honey bee toxicity | - | 0.8069 | 80.69% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9932 | 99.32% |
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 |
|---|---|---|---|---|
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 96.48% | 96.77% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.67% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.64% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.09% | 98.75% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 90.89% | 93.31% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 89.49% | 96.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.42% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.94% | 96.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.75% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.73% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.24% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.61% | 99.15% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.54% | 93.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.34% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.82% | 89.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.36% | 92.88% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 81.36% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.00% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.59% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.47% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.10% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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