Dadahol A
PubChem CID: 10908643
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| Compound Synonyms | Dadahol A, [(E)-3-[4-[1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxypropan-2-yl]oxy-3,5-dimethoxyphenyl]prop-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate, CHEMBL501943, 405281-76-7, NCGC00384863-01![(E)-3-[4-[1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxypropan-2-yl]oxy-3,5-dimethoxyphenyl]prop-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
|---|---|
| Topological Polar Surface Area | 170.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P23219, P35354 |
| Iupac Name | [(E)-3-[4-[1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxypropan-2-yl]oxy-3,5-dimethoxyphenyl]prop-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C39H38O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IKHAPHPJWABCCU-WGSZPKJISA-N |
| Fcsp3 | 0.1794871794871795 |
| Logs | -3.497 |
| Rotatable Bond Count | 18.0 |
| Logd | 4.016 |
| Compound Name | Dadahol A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 698.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 698.236 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 698.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -7.137505494117648 |
| Inchi | InChI=1S/C39H38O12/c1-46-32-23-28(12-17-31(32)42)38(45)35(24-50-37(44)19-11-26-8-15-30(41)16-9-26)51-39-33(47-2)21-27(22-34(39)48-3)5-4-20-49-36(43)18-10-25-6-13-29(40)14-7-25/h4-19,21-23,35,38,40-42,45H,20,24H2,1-3H3/b5-4+,18-10+,19-11+ |
| Smiles | COC1=CC(=CC(=C1OC(COC(=O)/C=C/C2=CC=C(C=C2)O)C(C3=CC(=C(C=C3)O)OC)O)OC)/C=C/COC(=O)/C=C/C4=CC=C(C=C4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Dadah (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all