Luzonoid C
PubChem CID: 11225016
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| Compound Synonyms | luzonoid C, ((1S,4aS,6S,7R,7aS)-6,7-dihydroxy-4-(hydroxymethyl)-7-(((E)-3-(4-hydroxyphenyl)prop-2-enoyl)oxymethyl)-4a,5,6,7a-tetrahydro-1H-cyclopenta(c)pyran-1-yl) 3-methylbutanoate, [(1S,4aS,6S,7R,7aS)-6,7-dihydroxy-4-(hydroxymethyl)-7-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate, SCHEMBL418654, CHEMBL520163, 799764-47-9 |
|---|---|
| Topological Polar Surface Area | 143.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 753.0 |
| 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)-6,7-dihydroxy-4-(hydroxymethyl)-7-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C24H30O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QDYVLLOYMJYQAA-JSZXBXORSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.58 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.855 |
| Compound Name | Luzonoid C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 462.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.9128144545454555 |
| Inchi | InChI=1S/C24H30O9/c1-14(2)9-21(29)33-23-22-18(16(11-25)12-31-23)10-19(27)24(22,30)13-32-20(28)8-5-15-3-6-17(26)7-4-15/h3-8,12,14,18-19,22-23,25-27,30H,9-11,13H2,1-2H3/b8-5+/t18-,19+,22-,23+,24-/m1/s1 |
| Smiles | CC(C)CC(=O)O[C@H]1[C@H]2[C@H](C[C@@H]([C@@]2(COC(=O)/C=C/C3=CC=C(C=C3)O)O)O)C(=CO1)CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cleome Gynandra (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Viburnum Luzonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all