(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(4-hydroxyphenyl)methyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
PubChem CID: 122187385
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| Compound Synonyms | CHEMBL3609152, BDBM50114928 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 687.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(4-hydroxyphenyl)methyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C27H26O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IXWIHCRZHCXORX-QHCPKHFHSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -3.281 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.389 |
| Compound Name | (2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(4-hydroxyphenyl)methyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 446.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 446.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.386330163636364 |
| Inchi | InChI=1S/C27H26O6/c1-15(2)3-12-20-25(31)21(13-16-4-8-18(28)9-5-16)26(32)24-22(30)14-23(33-27(20)24)17-6-10-19(29)11-7-17/h3-11,23,28-29,31-32H,12-14H2,1-2H3/t23-/m0/s1 |
| Smiles | CC(=CCC1=C(C(=C(C2=C1O[C@@H](CC2=O)C3=CC=C(C=C3)O)O)CC4=CC=C(C=C4)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cudrania Tricuspidata (Plant) Rel Props:Source_db:cmaup_ingredients