Altaicalarin A
PubChem CID: 46186370
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| Compound Synonyms | ALTAICALARIN A, (2-(2-acetyloxy-3,5-dihydroxy-4-methylphenyl)-6-methylhepta-1,5-dien-3-yl) (Z)-2-methylbut-2-enoate, [2-(2-acetyloxy-3,5-dihydroxy-4-methylphenyl)-6-methylhepta-1,5-dien-3-yl] (Z)-2-methylbut-2-enoate, CHEMBL1087543 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 643.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | [2-(2-acetyloxy-3,5-dihydroxy-4-methylphenyl)-6-methylhepta-1,5-dien-3-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Molecular Formula | C22H28O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XMZPTCCLQHPTRA-JYRVWZFOSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -3.028 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.685 |
| Compound Name | Altaicalarin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 388.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 388.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.114223428571429 |
| Inchi | InChI=1S/C22H28O6/c1-8-13(4)22(26)28-19(10-9-12(2)3)14(5)17-11-18(24)15(6)20(25)21(17)27-16(7)23/h8-9,11,19,24-25H,5,10H2,1-4,6-7H3/b13-8- |
| Smiles | C/C=C(/C)\C(=O)OC(CC=C(C)C)C(=C)C1=CC(=C(C(=C1OC(=O)C)O)C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligularia Altaica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all