Crassalactone C
| Internal ID | 0e43a5fc-797d-4ad8-9b8e-ddc6e55eb7a0 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Cinnamic acid esters |
| IUPAC Name | [(S)-[(2R,3R,3aS,6aS)-3-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-phenylmethyl] (E)-3-phenylprop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H20O6/c23-17(12-11-14-7-3-1-4-8-14)27-20(15-9-5-2-6-10-15)22-19(25)21-16(26-22)13-18(24)28-21/h1-12,16,19-22,25H,13H2/b12-11+/t16-,19-,20-,21+,22+/m0/s1 |
| InChI Key | GDYNBHXFRSGEGM-GVUDQUTJSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C22H20O6 |
| Molecular Weight | 380.40 g/mol |
| Exact Mass | 380.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.43 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| (-)-crassalactone C |
| CHEMBL465361 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9667 | 96.67% |
| Caco-2 | - | 0.6969 | 69.69% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6619 | 66.19% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9078 | 90.78% |
| OATP1B3 inhibitior | + | 0.9307 | 93.07% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.6025 | 60.25% |
| P-glycoprotein inhibitior | + | 0.5783 | 57.83% |
| P-glycoprotein substrate | - | 0.8102 | 81.02% |
| CYP3A4 substrate | + | 0.5227 | 52.27% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8500 | 85.00% |
| CYP3A4 inhibition | - | 0.8081 | 80.81% |
| CYP2C9 inhibition | - | 0.7649 | 76.49% |
| CYP2C19 inhibition | - | 0.7727 | 77.27% |
| CYP2D6 inhibition | - | 0.8701 | 87.01% |
| CYP1A2 inhibition | - | 0.8093 | 80.93% |
| CYP2C8 inhibition | - | 0.6690 | 66.90% |
| CYP inhibitory promiscuity | - | 0.7353 | 73.53% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9643 | 96.43% |
| Carcinogenicity (trinary) | Danger | 0.5122 | 51.22% |
| Eye corrosion | - | 0.9801 | 98.01% |
| Eye irritation | - | 0.7186 | 71.86% |
| Skin irritation | - | 0.6619 | 66.19% |
| Skin corrosion | - | 0.9591 | 95.91% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3956 | 39.56% |
| Micronuclear | + | 0.7318 | 73.18% |
| Hepatotoxicity | + | 0.5071 | 50.71% |
| skin sensitisation | - | 0.7338 | 73.38% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5291 | 52.91% |
| Acute Oral Toxicity (c) | IV | 0.3271 | 32.71% |
| Estrogen receptor binding | + | 0.6105 | 61.05% |
| Androgen receptor binding | + | 0.5536 | 55.36% |
| Thyroid receptor binding | - | 0.6045 | 60.45% |
| Glucocorticoid receptor binding | - | 0.5586 | 55.86% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.5326 | 53.26% |
| Honey bee toxicity | - | 0.7061 | 70.61% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9712 | 97.12% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.41% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.36% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.01% | 95.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 94.29% | 94.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.84% | 98.95% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 91.51% | 94.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.55% | 89.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.01% | 94.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.63% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.44% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.14% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.53% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.28% | 94.73% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.31% | 83.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.84% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.45% | 96.09% |
| CHEMBL5028 | O14672 | ADAM10 | 80.27% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44566460 |
| LOTUS | LTS0163599 |
| wikiData | Q105007029 |