Callicarpic Acid A
PubChem CID: 25243667
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| Compound Synonyms | callicarpic acid A, Callicarpate a, 3-((1S,2S,8aR)-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-3,7,8,8a-tetrahydro-2H-naphthalen-1-yl)propanoic acid, 3-[(1S,2S,8aR)-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-3,7,8,8a-tetrahydro-2H-naphthalen-1-yl]propanoic acid, CHEMBL553670, 1130124-82-1 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 524.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 3-[(1S,2S,8aR)-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-3,7,8,8a-tetrahydro-2H-naphthalen-1-yl]propanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C20H30O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YJZGFOZCXWCRQH-BJLQDIEVSA-N |
| Fcsp3 | 0.65 |
| Logs | -4.014 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.535 |
| Compound Name | Callicarpic Acid A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 302.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 302.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.4029396 |
| Inchi | InChI=1S/C20H30O2/c1-13(2)15-6-9-18-16(12-15)7-8-17(14(3)4)20(18,5)11-10-19(21)22/h7,12-13,17-18H,3,6,8-11H2,1-2,4-5H3,(H,21,22)/t17-,18-,20-/m0/s1 |
| Smiles | CC(C)C1=CC2=CC[C@H]([C@]([C@H]2CC1)(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