(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-6-[[(1S,3R,4S,4aR,8aR)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 16109823
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| Compound Synonyms | CHEMBL376213 |
|---|---|
| Topological Polar Surface Area | 179.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-6-[[(1S,3R,4S,4aR,8aR)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C32H54O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BGZWGOQCGUPNJK-FULVCJEYSA-N |
| Fcsp3 | 0.875 |
| Logs | -3.791 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.192 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-6-[[(1S,3R,4S,4aR,8aR)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 614.367 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 614.367 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 614.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.286092600000002 |
| Inchi | InChI=1S/C32H54O11/c1-16(11-13-33)10-12-31(5)18(3)14-22(32(6)17(2)8-7-9-21(31)32)42-29-27(39)25(37)28(19(4)40-29)43-30-26(38)24(36)23(35)20(15-34)41-30/h8,11,18-30,33-39H,7,9-10,12-15H2,1-6H3/b16-11+/t18-,19+,20-,21-,22+,23-,24+,25+,26-,27-,28+,29+,30+,31+,32+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)CC/C(=C/CO)/C)CCC=C2C)C)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asparagus Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Astragalus Dissectus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Ocotea Minarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ulva Conglobata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all