Acronyculatin C
PubChem CID: 10914615
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| Compound Synonyms | ACRONYCULATIN C, 1-(3-acetyl-2,6-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl)-3-methylbutan-1-one, 1-[3-acetyl-2,6-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-methylbutan-1-one, CHEMBL457947, 578716-69-5 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 478.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P14679 |
| Iupac Name | 1-[3-acetyl-2,6-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-methylbutan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C19H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZTJWTHCRXKCBJH-UHFFFAOYSA-N |
| Fcsp3 | 0.4736842105263157 |
| Logs | -4.015 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.136 |
| Compound Name | Acronyculatin C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 334.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 334.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.339054399999999 |
| Inchi | InChI=1S/C19H26O5/c1-10(2)7-8-13-17(22)16(14(21)9-11(3)4)18(23)15(12(5)20)19(13)24-6/h7,11,22-23H,8-9H2,1-6H3 |
| Smiles | CC(C)CC(=O)C1=C(C(=C(C(=C1O)CC=C(C)C)OC)C(=O)C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acronychia Pedunculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all