(2R,3S,4S,5S,6S)-2-[[(1S,3aR,4R,5R,7aS)-7a-methyl-5-propan-2-yl-4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 162970769
Connections displayed (default: 10).
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| Topological Polar Surface Area | 199.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 786.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (2R,3S,4S,5S,6S)-2-[[(1S,3aR,4R,5R,7aS)-7a-methyl-5-propan-2-yl-4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C27H48O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BZZQPBIRQSCVAL-HWAWMFQESA-N |
| Fcsp3 | 1.0 |
| Logs | -2.603 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.439 |
| Compound Name | (2R,3S,4S,5S,6S)-2-[[(1S,3aR,4R,5R,7aS)-7a-methyl-5-propan-2-yl-4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 564.315 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 564.315 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 564.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8792478000000026 |
| Inchi | InChI=1S/C27H48O12/c1-12(2)14-6-7-27(3)13(10-36-25-23(34)21(32)19(30)17(8-28)38-25)4-5-16(27)15(14)11-37-26-24(35)22(33)20(31)18(9-29)39-26/h12-26,28-35H,4-11H2,1-3H3/t13-,14-,15-,16-,17+,18+,19-,20+,21+,22-,23+,24-,25-,26+,27-/m1/s1 |
| Smiles | CC(C)[C@H]1CC[C@@]2([C@H](CC[C@@H]2[C@@H]1CO[C@@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)CO[C@H]4[C@H]([C@H]([C@@H]([C@@H](O4)CO)O)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Conspersa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dendrobium Nobile (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Gynochthodes Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ligustrum Ovalifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Mespilus Germanica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Mikania Luetzelburgii (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Pittosporum Brevicalyx (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Sideritis Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Solanum Euacanthum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Ungernia Victoris (Plant) Rel Props:Source_db:cmaup_ingredients