5E-7-oxozeaenol
PubChem CID: 9799061
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| Compound Synonyms | (5E)-7-Oxozeaenol, 5E-7-oxozeaenol, CHEBI:67558, CHEMBL1801950, (4S,6E,9S,10S,12E)-9,10,18-trihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione, (5Z)-7-Oxozeaenol, LL-Z-1640-2, 1198574-97-8, 253863-19-3, SCHEMBL3841564, SCHEMBL18290352, BDBM414418, HY-N8551, BDBM50129126, MFCD12912700, AKOS024457711, C292, CS-0146486, US10434085, Compound (5Z)-7-oxozeaenol, L 783278, Q27136023, (2E,5S,6S,8E,11S)-5,6,15-trihydroxy-17-methoxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(18),2,8,14,16-pentaene-7,13-dione, (3S,5E,8S,9S,11E)-8,9,16-trihydroxy-14-methoxy-3-methyl-3,4,9,10-tetrahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione, 8,9,16-trihydroxy-14-methoxy-3-methyl-3,4,9,10-tetrahydro-1H-benzo(c)(1)oxacyclotetradecine-1,7(8H)-dione |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 556.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | Q04206, O43318 |
| Iupac Name | (4S,6E,9S,10S,12E)-9,10,18-trihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione |
| Prediction Hob | 1.0 |
| Target Id | NPT721, NPT3442 |
| Xlogp | 2.6 |
| Molecular Formula | C19H22O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NEQZWEXWOFPKOT-ULSULSEOSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -4.547 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.83 |
| Compound Name | 5E-7-oxozeaenol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 362.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 362.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.8106128307692315 |
| Inchi | InChI=1S/C19H22O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h3-4,6-7,9-11,15,18,21-23H,5,8H2,1-2H3/b6-4+,7-3+/t11-,15-,18+/m0/s1 |
| Smiles | C[C@H]1C/C=C/C(=O)[C@H]([C@H](C/C=C/C2=C(C(=CC(=C2)OC)O)C(=O)O1)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Aromatica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Tithymaloides (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Lilium Lancifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all