5,7-Dihydroxy-3-[4-(1-hydroxyhexacosan-2-yloxy)phenyl]-8-(2-hydroxy-3-methylbut-3-enyl)-6-(3-methylbut-2-enyl)chromen-4-one
PubChem CID: 10328008
Connections displayed (default: 10).
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| Topological Polar Surface Area | 116.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-3-[4-(1-hydroxyhexacosan-2-yloxy)phenyl]-8-(2-hydroxy-3-methylbut-3-enyl)-6-(3-methylbut-2-enyl)chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 17.8 |
| Molecular Formula | C51H78O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KXBPSKSPRYVSAE-UHFFFAOYSA-N |
| Fcsp3 | 0.6274509803921569 |
| Logs | -2.058 |
| Rotatable Bond Count | 32.0 |
| Logd | 5.964 |
| Compound Name | 5,7-Dihydroxy-3-[4-(1-hydroxyhexacosan-2-yloxy)phenyl]-8-(2-hydroxy-3-methylbut-3-enyl)-6-(3-methylbut-2-enyl)chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 802.575 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 802.575 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 803.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -13.628141531034482 |
| Inchi | InChI=1S/C51H78O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-42(36-52)58-41-32-30-40(31-33-41)45-37-57-51-44(35-46(53)39(4)5)48(54)43(34-29-38(2)3)49(55)47(51)50(45)56/h29-33,37,42,46,52-55H,4,6-28,34-36H2,1-3,5H3 |
| Smiles | CCCCCCCCCCCCCCCCCCCCCCCCC(CO)OC1=CC=C(C=C1)C2=COC3=C(C(=C(C(=C3C2=O)O)CC=C(C)C)O)CC(C(=C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Variegata (Plant) Rel Props:Source_db:cmaup_ingredients