Altaicalarin B
PubChem CID: 46186371
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| Compound Synonyms | ALTAICALARIN B, (2-(2,3-dihydroxy-4-methylphenyl)-6-methylhepta-1,5-dien-3-yl) (Z)-2-methylbut-2-enoate, [2-(2,3-dihydroxy-4-methylphenyl)-6-methylhepta-1,5-dien-3-yl] (Z)-2-methylbut-2-enoate, CHEMBL1087668 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 514.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | [2-(2,3-dihydroxy-4-methylphenyl)-6-methylhepta-1,5-dien-3-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.5 |
| Molecular Formula | C20H26O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SCWFHGJMMYKSLU-QPEQYQDCSA-N |
| Fcsp3 | 0.35 |
| Logs | -3.36 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.542 |
| Compound Name | Altaicalarin B |
| Prediction Hob Swissadme | 0.0 |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.0703288 |
| Inchi | InChI=1S/C20H26O4/c1-7-13(4)20(23)24-17(11-8-12(2)3)15(6)16-10-9-14(5)18(21)19(16)22/h7-10,17,21-22H,6,11H2,1-5H3/b13-7- |
| Smiles | C/C=C(/C)\C(=O)OC(CC=C(C)C)C(=C)C1=C(C(=C(C=C1)C)O)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