Acronyculatin B
PubChem CID: 11067612
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| Compound Synonyms | ACRONYCULATIN B, 1-((2R)-4-hydroxy-2-(2-hydroxypropan-2-yl)-6-methoxy-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl)ethanone, 1-[(2R)-4-hydroxy-2-(2-hydroxypropan-2-yl)-6-methoxy-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]ethanone, CHEMBL458308, 578716-68-4 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 494.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P14679 |
| Iupac Name | 1-[(2R)-4-hydroxy-2-(2-hydroxypropan-2-yl)-6-methoxy-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C19H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JWXVSQGKALYNIU-CQSZACIVSA-N |
| Fcsp3 | 0.5263157894736842 |
| Logs | -3.173 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.473 |
| Compound Name | Acronyculatin B |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.1056544 |
| Inchi | InChI=1S/C19H26O5/c1-10(2)7-8-12-17-13(9-14(24-17)19(4,5)22)16(21)15(11(3)20)18(12)23-6/h7,14,21-22H,8-9H2,1-6H3/t14-/m1/s1 |
| Smiles | CC(=CCC1=C2C(=C(C(=C1OC)C(=O)C)O)C[C@@H](O2)C(C)(C)O)C |
| Nring | 2.0 |
| 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