chlorajaponilide D
| Internal ID | c1d086f0-01f0-4dc1-b857-c53c46e23af7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1S,2S,4S,5S,7R,8S,10S,16R,28E,33S,34S,36R,37R)-4,33-dihydroxy-10-methoxy-1,8,13,29-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.14,8.02,16.05,7.010,14.016,39.033,37.034,36.015,40]tetraconta-13,15(40),19(39),28-tetraene-9,12,18,22,25,30-hexone |
| SMILES (Canonical) | CC1=CCOC(=O)CCC(=O)OCC2=C3CC4C(C5CC5C4(COC1=O)O)(C6C3(C7=C8C(C9CC9C8(C6)O)(C(=O)C1(C7=C(C(=O)O1)C)OC)C)OC2=O)C |
| SMILES (Isomeric) | C/C/1=C\COC(=O)CCC(=O)OCC2=C3C[C@@H]4[C@]([C@@H]5C[C@@H]5[C@]4(COC1=O)O)([C@H]6[C@@]3(C7=C8[C@]([C@@H]9C[C@@H]9[C@]8(C6)O)(C(=O)[C@@]1(C7=C(C(=O)O1)C)OC)C)OC2=O)C |
| InChI | InChI=1S/C40H42O14/c1-16-8-9-50-26(41)6-7-27(42)51-14-18-19-12-24-35(3,20-10-23(20)38(24,48)15-52-31(16)43)25-13-37(47)22-11-21(22)36(4)30(37)29(39(19,25)53-33(18)45)28-17(2)32(44)54-40(28,49-5)34(36)46/h8,20-25,47-48H,6-7,9-15H2,1-5H3/b16-8+/t20-,21-,22+,23+,24-,25+,35+,36+,37+,38+,39+,40+/m1/s1 |
| InChI Key | ZXVHWWCHBUYLGD-AGMOAELYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C40H42O14 |
| Molecular Weight | 746.80 g/mol |
| Exact Mass | 746.25745601 g/mol |
| Topological Polar Surface Area (TPSA) | 198.00 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | 1.86 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| CHEBI:69780 |
| Q27138122 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9743 | 97.43% |
| Caco-2 | - | 0.8328 | 83.28% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8383 | 83.83% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8373 | 83.73% |
| OATP1B3 inhibitior | + | 0.9690 | 96.90% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5521 | 55.21% |
| BSEP inhibitior | + | 0.9760 | 97.60% |
| P-glycoprotein inhibitior | + | 0.7963 | 79.63% |
| P-glycoprotein substrate | + | 0.6640 | 66.40% |
| CYP3A4 substrate | + | 0.7394 | 73.94% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8964 | 89.64% |
| CYP3A4 inhibition | - | 0.8388 | 83.88% |
| CYP2C9 inhibition | - | 0.8464 | 84.64% |
| CYP2C19 inhibition | - | 0.9035 | 90.35% |
| CYP2D6 inhibition | - | 0.9419 | 94.19% |
| CYP1A2 inhibition | - | 0.8700 | 87.00% |
| CYP2C8 inhibition | + | 0.7384 | 73.84% |
| CYP inhibitory promiscuity | - | 0.9456 | 94.56% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Danger | 0.5372 | 53.72% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.9102 | 91.02% |
| Skin irritation | - | 0.5633 | 56.33% |
| Skin corrosion | - | 0.9348 | 93.48% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5123 | 51.23% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.5394 | 53.94% |
| skin sensitisation | - | 0.8842 | 88.42% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.6185 | 61.85% |
| Acute Oral Toxicity (c) | I | 0.3788 | 37.88% |
| Estrogen receptor binding | + | 0.7841 | 78.41% |
| Androgen receptor binding | + | 0.7586 | 75.86% |
| Thyroid receptor binding | + | 0.5455 | 54.55% |
| Glucocorticoid receptor binding | + | 0.7853 | 78.53% |
| Aromatase binding | + | 0.7116 | 71.16% |
| PPAR gamma | + | 0.7412 | 74.12% |
| Honey bee toxicity | - | 0.6849 | 68.49% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9520 | 95.20% |
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 | 98.80% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.14% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.28% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.88% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.41% | 97.14% |
| CHEMBL1871 | P10275 | Androgen Receptor | 91.38% | 96.43% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.31% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.23% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.92% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.12% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.99% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.51% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.47% | 86.33% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 84.42% | 92.51% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.25% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.00% | 94.45% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.82% | 82.38% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.00% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.86% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.27% | 94.73% |
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