7-hydroxy-3-[(3E,6E)-3,7,11-trimethyl-9-oxododeca-3,6,10-trien-2-yl]chromen-2-one
PubChem CID: 44566692
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| Compound Synonyms | CHEMBL464739 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 719.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-hydroxy-3-[(3E,6E)-3,7,11-trimethyl-9-oxododeca-3,6,10-trien-2-yl]chromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.1 |
| Molecular Formula | C24H28O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NELRHPUZXIHWPT-GDWCLCACSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.981 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.945 |
| Compound Name | 7-hydroxy-3-[(3E,6E)-3,7,11-trimethyl-9-oxododeca-3,6,10-trien-2-yl]chromen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 380.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 380.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.107186514285715 |
| Inchi | InChI=1S/C24H28O4/c1-15(2)11-21(26)12-16(3)7-6-8-17(4)18(5)22-13-19-9-10-20(25)14-23(19)28-24(22)27/h7-11,13-14,18,25H,6,12H2,1-5H3/b16-7+,17-8+ |
| Smiles | CC(C1=CC2=C(C=C(C=C2)O)OC1=O)/C(=C/C/C=C(\C)/CC(=O)C=C(C)C)/C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ferula Fukanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all