Callicarpic Acid B
PubChem CID: 25227580
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| Compound Synonyms | callicarpic acid B, Callicarpate b, 3-((1S,2S)-1-methyl-5,8-dioxo-6-propan-2-yl-2-prop-1-en-2-yl-3,4-dihydro-2H-naphthalen-1-yl)propanoic acid, 3-[(1S,2S)-1-methyl-5,8-dioxo-6-propan-2-yl-2-prop-1-en-2-yl-3,4-dihydro-2H-naphthalen-1-yl]propanoic acid, CHEMBL559707, 1130124-83-2 |
|---|---|
| Topological Polar Surface Area | 71.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 678.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 3-[(1S,2S)-1-methyl-5,8-dioxo-6-propan-2-yl-2-prop-1-en-2-yl-3,4-dihydro-2H-naphthalen-1-yl]propanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C20H26O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GPJZKLLQWSDGSG-YWZLYKJASA-N |
| Fcsp3 | 0.55 |
| Logs | -3.647 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.776 |
| Compound Name | Callicarpic Acid B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 330.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 330.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9148288000000004 |
| Inchi | InChI=1S/C20H26O4/c1-11(2)14-10-16(21)18-13(19(14)24)6-7-15(12(3)4)20(18,5)9-8-17(22)23/h10-11,15H,3,6-9H2,1-2,4-5H3,(H,22,23)/t15-,20-/m0/s1 |
| Smiles | CC(C)C1=CC(=O)C2=C(C1=O)CC[C@H]([C@]2(C)CCC(=O)O)C(=C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Callicarpa Pilosissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all