Griseusin B
PubChem CID: 10321333
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| Compound Synonyms | griseusin B, CHEBI:48200, [(1R,3S,3'S,4'R,6'R)-4'-acetoxy-3',9-dihydroxy-6'-methyl-5,10-dioxo-3,3',4,4',5,5',6',10-octahydrospiro[naphtho[2,3-c]pyran-1,2'-pyran]-3-yl]acetic acid, ((1R,3S,3'S,4'R,6'R)-4'-acetoxy-3',9-dihydroxy-6'-methyl-5,10-dioxo-3,3',4,4',5,5',6',10-octahydrospiro(naphtho(2,3-c)pyran-1,2'-pyran)-3-yl)acetic acid, 2-((1S,3R,3's,4's,6's)-4'-(Acetyloxy)-3',9-dihydroxy-6'-methyl-5,10-dioxo-3,4,5,10-tetrahydrospiro(naphtho(2,3-c)pyran-1,2'-oxane)-3-yl)acetate, 2-[(1S,3R,3's,4's,6's)-4'-(Acetyloxy)-3',9-dihydroxy-6'-methyl-5,10-dioxo-3,4,5,10-tetrahydrospiro[naphtho[2,3-c]pyran-1,2'-oxane]-3-yl]acetate, Q27121071, 2-[(1R,3S,3'S,4'R,6'R)-4'-acetyloxy-3',9-dihydroxy-6'-methyl-5,10-dioxospiro[3,4-dihydrobenzo[g]isochromene-1,2'-oxane]-3-yl]acetic acid |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 878.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-[(1R,3S,3'S,4'R,6'R)-4'-acetyloxy-3',9-dihydroxy-6'-methyl-5,10-dioxospiro[3,4-dihydrobenzo[g]isochromene-1,2'-oxane]-3-yl]acetic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C22H22O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZALAFWZWSLVCID-VXUQJGMHSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -2.725 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.879 |
| Compound Name | Griseusin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 446.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 446.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8730796000000005 |
| Inchi | InChI=1S/C22H22O10/c1-9-6-15(30-10(2)23)21(29)22(31-9)18-13(7-11(32-22)8-16(25)26)19(27)12-4-3-5-14(24)17(12)20(18)28/h3-5,9,11,15,21,24,29H,6-8H2,1-2H3,(H,25,26)/t9-,11+,15-,21+,22-/m1/s1 |
| Smiles | C[C@@H]1C[C@H]([C@@H]([C@@]2(O1)C3=C(C[C@H](O2)CC(=O)O)C(=O)C4=C(C3=O)C(=CC=C4)O)O)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Gigantea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Andropogon Nardus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Clibadium Pentaneuron (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Croton Californicus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Croton Sparsiflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Culcitium Canescens (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Dendrobium Rotundatum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Eriostemon Fitzgeraldii (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Espeletia Marcana (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Malva Crispa (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Neoalsomitra Integrifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Nolina Erumpens (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Petasites Niveus (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Picrorhiza Kurrooa (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Piptolepis Leptospermoides (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Ratibida Latipalearis (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Solanum Toxicarium (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Toxicodendron Succedaneum (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Weddellina Squamulosa (Plant) Rel Props:Source_db:cmaup_ingredients