3'-O-Forosaminyl-griseusin a
PubChem CID: 3074466
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| Compound Synonyms | 3'-O-forosaminyl-griseusin A, OF-griseusin A, 158268-23-6, 3'-O-alpha-D-Forosaminyl-(+)-griseusin A, Spiro(5H-furo(3.2-b)naphtho(2,3-d)pyran-5,2'-(2H)pyran-2,6,11(3H)-trione, 4'-(acetyloxy)-3'-((5-(dimethylamino)tetrahydro-6-methyl-2H-pyran-2-yl)oxy)-3',3a,4',5',6',11b-hexahydro-7-hydroxy-6'-methyl-, (2'R-(2'-alpha(3aR*,11bR*),3'-alpha(2R*,5S*,6R*),4'-alpha,6'-beta))-, DTXSID80166390, [(3'S,4'S,6'S,11S,15S,17S)-3'-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-6'-methyl-2,9,13-trioxospiro[12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-17,2'-oxane]-4'-yl] acetate, ((3'S,4'S,6'S,11S,15S,17S)-3'-((2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl)oxy-4-hydroxy-6'-methyl-2,9,13-trioxospiro(12,16-dioxatetracyclo(8.7.0.03,8.011,15)heptadeca-1(10),3(8),4,6-tetraene-17,2'-oxane)-4'-yl) acetate, DTXCID5088881, Spiro[5H-furo[3,2-b]naphtho[2,3-d]pyran-5,2'-[2H]pyran]-2,6,11(3H)-trione, 4'-(acetyloxy)-3'-[[5-(dimethylamino)tetrahydro-6-methyl-2H-pyran-2-yl]oxy]-3',3a,4',5',6',11b-hexahydro-7-hydroxy-6'-methyl-, [2'R-[2'alpha(3aR*,11bR*),3'alpha(2R*,5S*,6R*),4'alpha,6'beta]]- (9CI) |
|---|---|
| Topological Polar Surface Area | 147.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(3'S,4'S,6'S,11S,15S,17S)-3'-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-6'-methyl-2,9,13-trioxospiro[12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-17,2'-oxane]-4'-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C30H35NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GBCIKOFDQWOMIP-YVYZCLHYSA-N |
| Fcsp3 | 0.6 |
| Logs | -3.691 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.667 |
| Compound Name | 3'-O-Forosaminyl-griseusin a |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 585.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 585.221 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 585.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.424571485714288 |
| Inchi | InChI=1S/C30H35NO11/c1-13-11-20(38-15(3)32)29(40-22-10-9-17(31(4)5)14(2)37-22)30(41-13)25-24(28-19(42-30)12-21(34)39-28)26(35)16-7-6-8-18(33)23(16)27(25)36/h6-8,13-14,17,19-20,22,28-29,33H,9-12H2,1-5H3/t13-,14+,17-,19-,20-,22+,28+,29-,30-/m0/s1 |
| Smiles | C[C@H]1C[C@@H]([C@@H]([C@]2(O1)C3=C([C@H]4[C@@H](O2)CC(=O)O4)C(=O)C5=C(C3=O)C(=CC=C5)O)O[C@@H]6CC[C@@H]([C@H](O6)C)N(C)C)OC(=O)C |
| Nring | 6.0 |
| 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