(2S)-4,8,10-trihydroxy-9-(3-methylbut-2-enyl)-2-prop-1-en-2-yl-1,2-dihydrofuro[3,2-a]xanthen-11-one
PubChem CID: 163031668
Connections displayed (default: 10).
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| Topological Polar Surface Area | 96.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 697.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-4,8,10-trihydroxy-9-(3-methylbut-2-enyl)-2-prop-1-en-2-yl-1,2-dihydrofuro[3,2-a]xanthen-11-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.7 |
| Molecular Formula | C23H22O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SEGCUVJLNASWOR-INIZCTEOSA-N |
| Fcsp3 | 0.2608695652173913 |
| Logs | -3.026 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.065 |
| Compound Name | (2S)-4,8,10-trihydroxy-9-(3-methylbut-2-enyl)-2-prop-1-en-2-yl-1,2-dihydrofuro[3,2-a]xanthen-11-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 394.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 394.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.369563979310346 |
| Inchi | InChI=1S/C23H22O6/c1-10(2)5-6-12-14(24)8-18-20(21(12)26)22(27)19-13-7-16(11(3)4)29-23(13)15(25)9-17(19)28-18/h5,8-9,16,24-26H,3,6-7H2,1-2,4H3/t16-/m0/s1 |
| Smiles | CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C4=C(C(=C3)O)O[C@@H](C4)C(=C)C)O)C |
| Nring | 4.0 |
| 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