2-hydroxy-3-[(E)-16-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadec-8-enyl]-5-methoxycyclohexa-2,5-diene-1,4-dione
PubChem CID: 12305193
Connections displayed (default: 10).
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| Compound Synonyms | MLS000563195, SMR000470855, SCHEMBL9578685, CHEMBL1987742, NCGC00247587-01 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 956.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O75164, Q16236, P11473, C4YTQ8, P9WMR3, P83916, Q9UNA4, P9WHJ3, P49798, P39748, Q9Y253, Q9UBT6, P29990, P07378, O75496, Q14191, O94782, Q8WZA2, P53350, O95398 |
| Iupac Name | 2-hydroxy-3-[(E)-16-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadec-8-enyl]-5-methoxycyclohexa-2,5-diene-1,4-dione |
| Prediction Hob | 0.0 |
| Xlogp | 7.1 |
| Molecular Formula | C30H40O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RSYDDJMZYDRCOF-ONEGZZNKSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -3.787 |
| Rotatable Bond Count | 18.0 |
| Logd | 3.567 |
| Compound Name | 2-hydroxy-3-[(E)-16-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadec-8-enyl]-5-methoxycyclohexa-2,5-diene-1,4-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 528.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 528.272 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 528.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.4025804000000015 |
| Inchi | InChI=1S/C30H40O8/c1-37-25-19-23(31)27(33)21(29(25)35)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-22-28(34)24(32)20-26(38-2)30(22)36/h3-4,19-20,33-34H,5-18H2,1-2H3/b4-3+ |
| Smiles | COC1=CC(=O)C(=C(C1=O)CCCCCCC/C=C/CCCCCCCC2=C(C(=O)C=C(C2=O)OC)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ardisia Sieboldii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all