Fukanemarin A
PubChem CID: 54676254
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| Compound Synonyms | FUKANEMARIN A, CHEBI:65919, 4,7-dihydroxy-3-(1,2,6,10-tetramethyl-8-oxoundeca-2(E),5(E),9-trienyl)coumarin, 4,7-dihydroxy-3-[(3E,6E)-3,7,11-trimethyl-9-oxododeca-3,6,10-trien-2-yl]-2H-chromen-2-one, 4,7-dihydroxy-3-((3E,6E)-3,7,11-trimethyl-9-oxododeca-3,6,10-trien-2-yl)chromen-2-one, 4,7-dihydroxy-3-[(3E,6E)-3,7,11-trimethyl-9-oxododeca-3,6,10-trien-2-yl]chromen-2-one, 4,7-dihydroxy-3-((3E,6E)-3,7,11-trimethyl-9-oxododeca-3,6,10-trien-2-yl)-2H-chromen-2-one, Q27134417, 680973-31-3 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 764.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,7-dihydroxy-3-[(3E,6E)-3,7,11-trimethyl-9-oxododeca-3,6,10-trien-2-yl]chromen-2-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 5.4 |
| Is Pains | False |
| Molecular Formula | C24H28O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PTNBQZMCTYXNSQ-BGPOSVGRSA-N |
| Fcsp3 | 0.3333333333333333 |
| Rotatable Bond Count | 7.0 |
| Compound Name | Fukanemarin A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 396.194 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 396.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 396.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.235067013793105 |
| Inchi | InChI=1S/C24H28O5/c1-14(2)11-19(26)12-15(3)7-6-8-16(4)17(5)22-23(27)20-10-9-18(25)13-21(20)29-24(22)28/h7-11,13,17,25,27H,6,12H2,1-5H3/b15-7+,16-8+ |
| Smiles | CC(C1=C(C2=C(C=C(C=C2)O)OC1=O)O)/C(=C/C/C=C(\C)/CC(=O)C=C(C)C)/C |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ferula Fukanensis (Plant) Rel Props:Source_db:cmaup_ingredients