1-[3-[(1R)-1-[3-acetyl-2,6-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-methylbutyl]-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]ethanone
PubChem CID: 44559660
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL513957, BDBM50242238 |
|---|---|
| Topological Polar Surface Area | 145.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 918.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 1-[3-[(1R)-1-[3-acetyl-2,6-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-methylbutyl]-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]ethanone |
| Prediction Hob | 0.0 |
| Target Id | NPT741 |
| Xlogp | 8.0 |
| Molecular Formula | C32H42O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KLFWXYAHGSXKAW-JOCHJYFZSA-N |
| Fcsp3 | 0.4375 |
| Logs | -3.202 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.161 |
| Compound Name | 1-[3-[(1R)-1-[3-acetyl-2,6-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-methylbutyl]-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]ethanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 554.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 554.288 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 554.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.833916000000002 |
| Inchi | InChI=1S/C32H42O8/c1-15(2)10-12-20-27(35)23(18(7)33)30(38)25(28(20)36)22(14-17(5)6)26-29(37)21(13-11-16(3)4)32(40-9)24(19(8)34)31(26)39/h10-11,17,22,35-39H,12-14H2,1-9H3/t22-/m1/s1 |
| Smiles | CC(C)C[C@H](C1=C(C(=C(C(=C1O)CC=C(C)C)O)C(=O)C)O)C2=C(C(=C(C(=C2O)CC=C(C)C)OC)C(=O)C)O |
| 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 - 2. Outgoing r'ship
FOUND_INto/from Acronychia Vestita (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dracocephalum Moldavicum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Smilax Sieboldii (Plant) Rel Props:Source_db:cmaup_ingredients