1-O-Deisovaeroyl-1-O-3-Methylvaleroyl-Luzonoid A
PubChem CID: 11179020
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| Compound Synonyms | 1-O-deisovaeroyl-1-O-3-methylvaleroyl-luzonoid A, ((1S,4aS,6S,7R,7aS)-7-hydroxy-4,7-bis(hydroxymethyl)-6-((E)-3-(4-hydroxyphenyl)prop-2-enoyl)oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta(c)pyran-1-yl) 3-methylpentanoate, [(1S,4aS,6S,7R,7aS)-7-hydroxy-4,7-bis(hydroxymethyl)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylpentanoate, SCHEMBL420947, CHEMBL482583 |
|---|---|
| Topological Polar Surface Area | 143.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 770.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1S,4aS,6S,7R,7aS)-7-hydroxy-4,7-bis(hydroxymethyl)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylpentanoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C25H32O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NWKWZYXSZTVTRL-ZSRQVHTGSA-N |
| Fcsp3 | 0.52 |
| Logs | -3.428 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.05 |
| Compound Name | 1-O-Deisovaeroyl-1-O-3-Methylvaleroyl-Luzonoid A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 476.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 476.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.276324635294119 |
| Inchi | InChI=1S/C25H32O9/c1-3-15(2)10-22(30)34-24-23-19(17(12-26)13-32-24)11-20(25(23,31)14-27)33-21(29)9-6-16-4-7-18(28)8-5-16/h4-9,13,15,19-20,23-24,26-28,31H,3,10-12,14H2,1-2H3/b9-6+/t15?,19-,20+,23-,24+,25-/m1/s1 |
| Smiles | CCC(C)CC(=O)O[C@H]1[C@H]2[C@H](C[C@@H]([C@@]2(CO)O)OC(=O)/C=C/C3=CC=C(C=C3)O)C(=CO1)CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Viburnum Luzonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all