Abyssinone-Vi-4-O-Methyl Ether
PubChem CID: 11995582
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| Compound Synonyms | abyssinone-VI-4-O-methyl ether, CHEMBL470865, (E)-1-(2,4-dihydroxyphenyl)-3-[4-methoxy-3,5-bis(3-methylbut-2-enyl)phenyl]prop-2-en-1-one, (E)-1-(2,4-dihydroxyphenyl)-3-(4-methoxy-3,5-bis(3-methylbut-2-enyl)phenyl)prop-2-en-1-one, BDBM50241807 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 609.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P18031 |
| Iupac Name | (E)-1-(2,4-dihydroxyphenyl)-3-[4-methoxy-3,5-bis(3-methylbut-2-enyl)phenyl]prop-2-en-1-one |
| Prediction Hob | 1.0 |
| Target Id | NPT178 |
| Xlogp | 7.4 |
| Molecular Formula | C26H30O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AHQPCANDOCWXDN-MDWZMJQESA-N |
| Fcsp3 | 0.2692307692307692 |
| Logs | -4.358 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.429 |
| Compound Name | Abyssinone-Vi-4-O-Methyl Ether |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 406.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 406.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.7652364 |
| Inchi | InChI=1S/C26H30O4/c1-17(2)6-9-20-14-19(15-21(26(20)30-5)10-7-18(3)4)8-13-24(28)23-12-11-22(27)16-25(23)29/h6-8,11-16,27,29H,9-10H2,1-5H3/b13-8+ |
| Smiles | CC(=CCC1=CC(=CC(=C1OC)CC=C(C)C)/C=C/C(=O)C2=C(C=C(C=C2)O)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calotropis Procera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all