Cinncassiol A
| Internal ID | 69e11887-f8d7-403d-9f25-461564534e79 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (1R,2R,6R,7R,8S,11S,12R)-2,6,8,12-tetrahydroxy-4-(1-hydroxypropan-2-yl)-3,7,11-trimethyl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-14-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O7/c1-10-5-6-17(24)16(4)8-14(22)27-20(17,15(10)23)19(26)12(3)13(11(2)9-21)7-18(16,19)25/h10-11,15,21,23-26H,5-9H2,1-4H3/t10-,11?,15+,16-,17-,18+,19+,20+/m0/s1 |
| InChI Key | WIFHAKQJYHVTQK-TZKDRYALSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O7 |
| Molecular Weight | 382.40 g/mol |
| Exact Mass | 382.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | -1.60 |
| Atomic LogP (AlogP) | 0.02 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 2 |
| CHEBI:81241 |
| C17645 |
| Q27155183 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8537 | 85.37% |
| Caco-2 | - | 0.6061 | 60.61% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7049 | 70.49% |
| OATP2B1 inhibitior | - | 0.8606 | 86.06% |
| OATP1B1 inhibitior | + | 0.9082 | 90.82% |
| OATP1B3 inhibitior | + | 0.9087 | 90.87% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6635 | 66.35% |
| BSEP inhibitior | - | 0.6358 | 63.58% |
| P-glycoprotein inhibitior | - | 0.8158 | 81.58% |
| P-glycoprotein substrate | - | 0.6977 | 69.77% |
| CYP3A4 substrate | + | 0.6527 | 65.27% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8567 | 85.67% |
| CYP3A4 inhibition | - | 0.9060 | 90.60% |
| CYP2C9 inhibition | - | 0.8680 | 86.80% |
| CYP2C19 inhibition | - | 0.8832 | 88.32% |
| CYP2D6 inhibition | - | 0.9493 | 94.93% |
| CYP1A2 inhibition | - | 0.8520 | 85.20% |
| CYP2C8 inhibition | - | 0.8965 | 89.65% |
| CYP inhibitory promiscuity | - | 0.9580 | 95.80% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7080 | 70.80% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.9307 | 93.07% |
| Skin irritation | + | 0.5719 | 57.19% |
| Skin corrosion | - | 0.9443 | 94.43% |
| Ames mutagenesis | - | 0.6991 | 69.91% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4539 | 45.39% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5952 | 59.52% |
| skin sensitisation | - | 0.9063 | 90.63% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.8449 | 84.49% |
| Acute Oral Toxicity (c) | III | 0.4275 | 42.75% |
| Estrogen receptor binding | + | 0.7091 | 70.91% |
| Androgen receptor binding | + | 0.7515 | 75.15% |
| Thyroid receptor binding | + | 0.6112 | 61.12% |
| Glucocorticoid receptor binding | + | 0.6561 | 65.61% |
| Aromatase binding | + | 0.7173 | 71.73% |
| PPAR gamma | - | 0.6633 | 66.33% |
| Honey bee toxicity | - | 0.8818 | 88.18% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9454 | 94.54% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.84% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.01% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.65% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.95% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.10% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.29% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.25% | 89.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.05% | 90.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.61% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.39% | 100.00% |
| CHEMBL4072 | P07858 | Cathepsin B | 81.60% | 93.67% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.35% | 96.47% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.41% | 89.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 46173967 |
| LOTUS | LTS0214717 |
| wikiData | Q27155183 |