Caruifolin C
| Internal ID | 8d490ac4-f19b-4cc5-a1e2-5650bd4e0490 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids |
| IUPAC Name | (1R,2R,5S,8S,9S,12S,13R,14R,15R,16R,17S,20S,21S,24S,26S)-12,17,26-trihydroxy-3,8,12,17,21-pentamethyl-25-methylidene-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacos-3-ene-7,22-dione |
| SMILES (Canonical) | CC1C2CCC(C3C4C5C(C(=C)C6(C4C(=C3C2OC1=O)C)C5C(CCC7C6OC(=O)C7C)(C)O)O)(C)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]2CC[C@]([C@@H]3[C@H]4[C@H]5[C@@H](C(=C)[C@@]6([C@H]4C(=C3[C@H]2OC1=O)C)[C@@H]5[C@@](CC[C@@H]7[C@@H]6OC(=O)[C@H]7C)(C)O)O)(C)O |
| InChI | InChI=1S/C30H40O7/c1-11-15-7-9-28(5,34)21-17(23(15)36-26(11)32)13(3)20-18(21)19-22(31)14(4)30(20)24(19)29(6,35)10-8-16-12(2)27(33)37-25(16)30/h11-12,15-16,18-25,31,34-35H,4,7-10H2,1-3,5-6H3/t11-,12-,15-,16-,18-,19-,20-,21-,22+,23-,24-,25-,28-,29-,30+/m0/s1 |
| InChI Key | ZHXVHXSSXUYBOD-XTJXJPKUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H40O7 |
| Molecular Weight | 512.60 g/mol |
| Exact Mass | 512.27740361 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 2.77 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| CHEMBL506369 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9882 | 98.82% |
| Caco-2 | - | 0.7138 | 71.38% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6890 | 68.90% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8866 | 88.66% |
| OATP1B3 inhibitior | + | 0.8894 | 88.94% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6271 | 62.71% |
| BSEP inhibitior | + | 0.5949 | 59.49% |
| P-glycoprotein inhibitior | - | 0.4927 | 49.27% |
| P-glycoprotein substrate | - | 0.5367 | 53.67% |
| CYP3A4 substrate | + | 0.6725 | 67.25% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8446 | 84.46% |
| CYP3A4 inhibition | - | 0.7326 | 73.26% |
| CYP2C9 inhibition | - | 0.8602 | 86.02% |
| CYP2C19 inhibition | - | 0.9421 | 94.21% |
| CYP2D6 inhibition | - | 0.9377 | 93.77% |
| CYP1A2 inhibition | - | 0.6389 | 63.89% |
| CYP2C8 inhibition | - | 0.6297 | 62.97% |
| CYP inhibitory promiscuity | - | 0.9547 | 95.47% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4659 | 46.59% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | - | 0.8901 | 89.01% |
| Skin irritation | + | 0.5436 | 54.36% |
| Skin corrosion | - | 0.7988 | 79.88% |
| Ames mutagenesis | - | 0.6093 | 60.93% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5374 | 53.74% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.6315 | 63.15% |
| skin sensitisation | - | 0.7159 | 71.59% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.7392 | 73.92% |
| Acute Oral Toxicity (c) | III | 0.5131 | 51.31% |
| Estrogen receptor binding | + | 0.7072 | 70.72% |
| Androgen receptor binding | + | 0.7377 | 73.77% |
| Thyroid receptor binding | + | 0.5373 | 53.73% |
| Glucocorticoid receptor binding | + | 0.6666 | 66.66% |
| Aromatase binding | + | 0.6788 | 67.88% |
| PPAR gamma | + | 0.6361 | 63.61% |
| Honey bee toxicity | - | 0.7375 | 73.75% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9716 | 97.16% |
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 | 93.16% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.78% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.63% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.84% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.72% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.22% | 94.75% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.05% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.72% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.53% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.10% | 96.61% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 82.05% | 95.92% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.01% | 95.89% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.75% | 97.05% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.47% | 94.00% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.27% | 96.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.00% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 44558925 |
| LOTUS | LTS0179159 |
| wikiData | Q105376096 |