Fukanemarin B
PubChem CID: 54717251
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| Compound Synonyms | Fukanemarin B, CHEBI:65920, 4-hydroxy-7-methoxy-3-[1,2,6-trimethyl-7-(4-methyl-2-furyl)-hepta-2(E),5(E)-dienyl]-coumarin, 3-[(3E,6E)-3,7-dimethyl-8-(4-methylfuran-2-yl)octa-3,6-dien-2-yl]-4-hydroxy-7-methoxy-2H-chromen-2-one, 3-((3E,6E)-3,7-dimethyl-8-(4-methylfuran-2-yl)octa-3,6-dien-2-yl)-4-hydroxy-7-methoxy-2H-chromen-2-one, 3-((3E,6E)-3,7-dimethyl-8-(4-methylfuran-2-yl)octa-3,6-dien-2-yl)-4-hydroxy-7-methoxychromen-2-one, 3-[(3E,6E)-3,7-dimethyl-8-(4-methylfuran-2-yl)octa-3,6-dien-2-yl]-4-hydroxy-7-methoxychromen-2-one, 4-hydroxy-7-methoxy-3-(1,2,6-trimethyl-7-(4-methyl-2-furyl)-hepta-2(E),5(E)-dienyl)-coumarin, Q27134418, 833462-26-3 |
|---|---|
| Topological Polar Surface Area | 68.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 719.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[(3E,6E)-3,7-dimethyl-8-(4-methylfuran-2-yl)octa-3,6-dien-2-yl]-4-hydroxy-7-methoxychromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.1 |
| Molecular Formula | C25H28O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BPQMZQHENRZFOK-GXZANXLRSA-N |
| Fcsp3 | 0.32 |
| Logs | -5.281 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.33 |
| Compound Name | Fukanemarin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 408.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 408.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.833862800000001 |
| Inchi | InChI=1S/C25H28O5/c1-15(11-20-12-16(2)14-29-20)7-6-8-17(3)18(4)23-24(26)21-10-9-19(28-5)13-22(21)30-25(23)27/h7-10,12-14,18,26H,6,11H2,1-5H3/b15-7+,17-8+ |
| Smiles | CC1=COC(=C1)C/C(=C/C/C=C(\C)/C(C)C2=C(C3=C(C=C(C=C3)OC)OC2=O)O)/C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ferula Fukanensis (Plant) Rel Props:Source_db:cmaup_ingredients