Cubebininolide
| Internal ID | cb61f745-25ed-4d0d-ab93-2cc35962c47c |
| Taxonomy | Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 9,9-epoxylignans > Dibenzylbutyrolactone lignans |
| IUPAC Name | 3,4-bis[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one |
| SMILES (Canonical) | COC1=CC(=CC(=C1OC)OC)CC2COC(=O)C2CC3=CC(=C(C(=C3)OC)OC)OC |
| SMILES (Isomeric) | COC1=CC(=CC(=C1OC)OC)CC2COC(=O)C2CC3=CC(=C(C(=C3)OC)OC)OC |
| InChI | InChI=1S/C24H30O8/c1-26-18-9-14(10-19(27-2)22(18)30-5)7-16-13-32-24(25)17(16)8-15-11-20(28-3)23(31-6)21(12-15)29-4/h9-12,16-17H,7-8,13H2,1-6H3 |
| InChI Key | VUNCHONBJWJYID-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H30O8 |
| Molecular Weight | 446.50 g/mol |
| Exact Mass | 446.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 81.70 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.31 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| 3,4-bis[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one |
| Cordigerin |
| 117407-00-8 |
| 2(3H)-Furanone, dihydro-3,4-bis[(3,4,5-trimethoxyphenyl)methyl]- |
| SCHEMBL7441349 |
| DTXSID70433624 |
| CHEBI:191572 |
| VUNCHONBJWJYID-UHFFFAOYSA-N |
| 3,3',4,4',5,5'-Hexamethoxylignan-9,9'-olide |
| 2,3-bis[1-(3,4,5-trimethoxyphenyl)methyl]butanolide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9864 | 98.64% |
| Caco-2 | + | 0.6978 | 69.78% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8655 | 86.55% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9435 | 94.35% |
| OATP1B3 inhibitior | + | 0.9353 | 93.53% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9445 | 94.45% |
| P-glycoprotein inhibitior | + | 0.8397 | 83.97% |
| P-glycoprotein substrate | - | 0.8563 | 85.63% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.5890 | 58.90% |
| CYP2D6 substrate | - | 0.7449 | 74.49% |
| CYP3A4 inhibition | + | 0.7369 | 73.69% |
| CYP2C9 inhibition | + | 0.8327 | 83.27% |
| CYP2C19 inhibition | + | 0.9577 | 95.77% |
| CYP2D6 inhibition | - | 0.9020 | 90.20% |
| CYP1A2 inhibition | + | 0.9367 | 93.67% |
| CYP2C8 inhibition | - | 0.7412 | 74.12% |
| CYP inhibitory promiscuity | + | 0.9344 | 93.44% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6126 | 61.26% |
| Eye corrosion | - | 0.9754 | 97.54% |
| Eye irritation | - | 0.8497 | 84.97% |
| Skin irritation | - | 0.8897 | 88.97% |
| Skin corrosion | - | 0.9891 | 98.91% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7874 | 78.74% |
| Micronuclear | + | 0.5092 | 50.92% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8130 | 81.30% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.4532 | 45.32% |
| Acute Oral Toxicity (c) | III | 0.6074 | 60.74% |
| Estrogen receptor binding | + | 0.8891 | 88.91% |
| Androgen receptor binding | + | 0.6362 | 63.62% |
| Thyroid receptor binding | + | 0.6361 | 63.61% |
| Glucocorticoid receptor binding | + | 0.7866 | 78.66% |
| Aromatase binding | - | 0.5183 | 51.83% |
| PPAR gamma | + | 0.6383 | 63.83% |
| Honey bee toxicity | - | 0.7446 | 74.46% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.41% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.20% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.72% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.49% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.86% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.91% | 92.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.89% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.69% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.41% | 97.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.25% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.26% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.97% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.69% | 94.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.29% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.64% | 97.09% |
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 | 9981005 |
| LOTUS | LTS0017760 |
| wikiData | Q82247817 |