1-[(2S)-2,3-dihydroxy-3-methylbutyl]-3,6,8-trihydroxy-2-methoxy-7-(3-methylbut-2-enyl)xanthen-9-one
PubChem CID: 163010748
Connections displayed (default: 10).
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| Topological Polar Surface Area | 137.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 702.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 1-[(2S)-2,3-dihydroxy-3-methylbutyl]-3,6,8-trihydroxy-2-methoxy-7-(3-methylbut-2-enyl)xanthen-9-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Is Pains | False |
| Molecular Formula | C24H28O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GRTNCNHXAJFUAQ-SFHVURJKSA-N |
| Fcsp3 | 0.375 |
| Rotatable Bond Count | 6.0 |
| Compound Name | 1-[(2S)-2,3-dihydroxy-3-methylbutyl]-3,6,8-trihydroxy-2-methoxy-7-(3-methylbut-2-enyl)xanthen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 444.178 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 444.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 444.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.339626000000001 |
| Inchi | InChI=1S/C24H28O8/c1-11(2)6-7-12-14(25)9-17-20(21(12)28)22(29)19-13(8-18(27)24(3,4)30)23(31-5)15(26)10-16(19)32-17/h6,9-10,18,25-28,30H,7-8H2,1-5H3/t18-/m0/s1 |
| Smiles | CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C(=C3)O)OC)C[C@@H](C(C)(C)O)O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aster Bellidiastrum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dolomiaea Souliei (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Garcinia Mangostana (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Halimodendron Halodendron (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Lonicera Hypoleuca (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Nicotiana Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Senecio Vellereus (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Serpocaulon Triseriale (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Wibelia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients