Cis-Geralcin D
| Internal ID | 151e16ce-64d7-4765-bedf-f233c7d5b7a0 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | 4-[3-[(6R,7R)-7-butyl-6-hydroxy-4-methyl-6,7-dihydro-1,5,2,3-dioxadiazepin-2-yl]-3-oxopropyl]-2H-furan-5-one |
| SMILES (Canonical) | CCCCC1C(OC(=NN(O1)C(=O)CCC2=CCOC2=O)C)O |
| SMILES (Isomeric) | CCCC[C@@H]1[C@@H](OC(=NN(O1)C(=O)CCC2=CCOC2=O)C)O |
| InChI | InChI=1S/C15H22N2O6/c1-3-4-5-12-15(20)22-10(2)16-17(23-12)13(18)7-6-11-8-9-21-14(11)19/h8,12,15,20H,3-7,9H2,1-2H3/t12-,15-/m1/s1 |
| InChI Key | UJHUXJYJBBLUDC-IUODEOHRSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H22N2O6 |
| Molecular Weight | 326.34 g/mol |
| Exact Mass | 326.14778643 g/mol |
| Topological Polar Surface Area (TPSA) | 97.70 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.25 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9212 | 92.12% |
| Caco-2 | + | 0.5514 | 55.14% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5945 | 59.45% |
| OATP2B1 inhibitior | - | 0.8568 | 85.68% |
| OATP1B1 inhibitior | + | 0.8768 | 87.68% |
| OATP1B3 inhibitior | + | 0.9329 | 93.29% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.5523 | 55.23% |
| P-glycoprotein inhibitior | - | 0.7180 | 71.80% |
| P-glycoprotein substrate | - | 0.5810 | 58.10% |
| CYP3A4 substrate | + | 0.5937 | 59.37% |
| CYP2C9 substrate | - | 0.6259 | 62.59% |
| CYP2D6 substrate | - | 0.8967 | 89.67% |
| CYP3A4 inhibition | - | 0.8555 | 85.55% |
| CYP2C9 inhibition | - | 0.7119 | 71.19% |
| CYP2C19 inhibition | - | 0.7460 | 74.60% |
| CYP2D6 inhibition | - | 0.9139 | 91.39% |
| CYP1A2 inhibition | - | 0.7607 | 76.07% |
| CYP2C8 inhibition | - | 0.6893 | 68.93% |
| CYP inhibitory promiscuity | - | 0.9498 | 94.98% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.4144 | 41.44% |
| Eye corrosion | - | 0.9775 | 97.75% |
| Eye irritation | - | 0.9223 | 92.23% |
| Skin irritation | - | 0.7590 | 75.90% |
| Skin corrosion | - | 0.9152 | 91.52% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7224 | 72.24% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8226 | 82.26% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.5729 | 57.29% |
| Acute Oral Toxicity (c) | III | 0.6206 | 62.06% |
| Estrogen receptor binding | - | 0.6717 | 67.17% |
| Androgen receptor binding | + | 0.5416 | 54.16% |
| Thyroid receptor binding | - | 0.5779 | 57.79% |
| Glucocorticoid receptor binding | - | 0.5634 | 56.34% |
| Aromatase binding | - | 0.7202 | 72.02% |
| PPAR gamma | - | 0.6253 | 62.53% |
| Honey bee toxicity | - | 0.9503 | 95.03% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9512 | 95.12% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.23% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.37% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.13% | 97.25% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.66% | 89.63% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.21% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.67% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.38% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.84% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.43% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.68% | 90.71% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.42% | 98.33% |
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 | 71716366 |
| LOTUS | LTS0226834 |
| wikiData | Q105273959 |