Acronyculatin E
PubChem CID: 10892453
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| Compound Synonyms | ACRONYCULATIN E, 1-[5-hydroxy-7-methoxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]ethanone, 1-(5-hydroxy-7-methoxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl)ethanone, CHEMBL446725, 578716-71-9 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 501.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P14679 |
| Iupac Name | 1-[5-hydroxy-7-methoxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C19H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SNOBAAJBUYVOEZ-UHFFFAOYSA-N |
| Fcsp3 | 0.4210526315789473 |
| Logs | -3.315 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.169 |
| Compound Name | Acronyculatin E |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 316.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 316.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.641304878260869 |
| Inchi | InChI=1S/C19H24O4/c1-11(2)7-8-14-17-13(9-10-19(4,5)23-17)16(21)15(12(3)20)18(14)22-6/h7,9-10,21H,8H2,1-6H3 |
| Smiles | CC(=CCC1=C2C(=C(C(=C1OC)C(=O)C)O)C=CC(O2)(C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acronychia Acidula (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Acronychia Baueri (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Acronychia Haplophylla (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Acronychia Laurifolia (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Acronychia Muelleri (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Acronychia Pedunculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Acronychia Vestita (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Garcinia Pedunculata (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Lavandula Pedunculata (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Quercus Pedunculata (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Remijia Pedunculata (Plant) Rel Props:Reference: