Sanggenol C
PubChem CID: 6475725
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| Compound Synonyms | Sanggenol C, (2R,3R)-2-[3-((2E,6E)-3,7-Dimethyl-octa-2,6-dienyl)-4-hydroxy-phenyl]-3,5,7-trihydroxy-8-(3-methyl-but-2-enyl)-1-benzopyran-4-one, (2R,3R)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-phenyl]-3,5,7-trihydroxy-8-(3-methylbut-2-enyl)chroman-4-one |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 836.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3R)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxyphenyl]-3,5,7-trihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.5 |
| Molecular Formula | C30H36O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YQTHMAXSLMBWGP-JKDFNBTQSA-N |
| Fcsp3 | 0.3666666666666666 |
| Logs | -1.951 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.4 |
| Compound Name | Sanggenol C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.251 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 492.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.369361066666669 |
| Inchi | InChI=1S/C30H36O6/c1-17(2)7-6-8-19(5)10-11-20-15-21(12-14-23(20)31)29-28(35)27(34)26-25(33)16-24(32)22(30(26)36-29)13-9-18(3)4/h7,9-10,12,14-16,28-29,31-33,35H,6,8,11,13H2,1-5H3/b19-10+/t28-,29+/m0/s1 |
| Smiles | CC(=CCC/C(=C/CC1=C(C=CC(=C1)[C@@H]2[C@H](C(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)O)/C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients