(3R)-3-acetyloxy-3-[(1R,2R,5R,6R,7R,10S,11R,14S)-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoic acid
PubChem CID: 76315917
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| Compound Synonyms | NOMILINIC ACID, CHEMBL2269933 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 153.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCC2)C2CCC3CCCC(C)C3C23CC13 |
| Np Classifier Class | Limonoids |
| Deep Smiles | OC=O)C[C@H][C@@]C)[C@@H]CC=O)[C@@][C@@H]6CC[C@@][C@@]6O[C@@H]3C=O)O[C@@H]7cccoc5)))))))))))C)))))C))))CO)C)C))))OC=O)C |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCCC2CCC3C(C4CCOC4)OC(O)C4OC34C12 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3R)-3-acetyloxy-3-[(1R,2R,5R,6R,7R,10S,11R,14S)-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoic acid |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H36O10 |
| Scaffold Graph Node Bond Level | O=C1OC(c2ccoc2)C2CCC3CCCC(=O)C3C23OC13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZIKZPLSIAVHITA-GBCWXVSRSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.7142857142857143 |
| Logs | -3.788 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.83 |
| Synonyms | nomilinic acid |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CC(=O)OC, CC(C)=O, CO, C[C@]12CCOC(=O)[C@H]1O2, coc |
| Compound Name | (3R)-3-acetyloxy-3-[(1R,2R,5R,6R,7R,10S,11R,14S)-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 532.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 532.231 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 532.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.9051016210526326 |
| Inchi | InChI=1S/C28H36O10/c1-14(29)36-19(12-20(31)32)26(5)16-7-9-25(4)21(15-8-10-35-13-15)37-23(33)22-28(25,38-22)27(16,6)18(30)11-17(26)24(2,3)34/h8,10,13,16-17,19,21-22,34H,7,9,11-12H2,1-6H3,(H,31,32)/t16-,17+,19-,21-,22-,25+,26-,27+,28-/m1/s1 |
| Smiles | CC(=O)O[C@H](CC(=O)O)[C@@]1([C@H]2CC[C@]3([C@H](OC(=O)[C@@H]4[C@@]3([C@@]2(C(=O)C[C@H]1C(C)(C)O)C)O4)C5=COC=C5)C)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Reference:ISBN:9788172362089; ISBN:9788185042114; ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Citrus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Reference:ISBN:9788172362089