(2S,3R,4S,5R)-2-[[7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-yl]oxy]oxane-3,4,5-triol
PubChem CID: 5319280
Connections displayed (default: 10).
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| Topological Polar Surface Area | 158.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 970.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S,3R,4S,5R)-2-[[7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-yl]oxy]oxane-3,4,5-triol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Is Pains | False |
| Molecular Formula | C30H48O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VUECSBXQKFKTMK-NKVZXIMRSA-N |
| Fcsp3 | 0.8666666666666667 |
| Rotatable Bond Count | 6.0 |
| Compound Name | (2S,3R,4S,5R)-2-[[7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-yl]oxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 568.325 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 568.325 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 568.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.009464800000003 |
| Inchi | InChI=1S/C30H48O10/c1-6-29(4)12-15-7-8-19-28(2,3)20(39-27-25(36)23(34)18(13-31)38-27)9-10-30(19,5)16(15)11-21(29)40-26-24(35)22(33)17(32)14-37-26/h6,12,16-27,31-36H,1,7-11,13-14H2,2-5H3/t16?,17-,18+,19?,20?,21?,22+,23+,24-,25-,26+,27+,29?,30?/m1/s1 |
| Smiles | CC1(C2CCC3=CC(C(CC3C2(CCC1O[C@H]4[C@@H]([C@H]([C@@H](O4)CO)O)O)C)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)(C)C=C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kaempferia Marginata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Microlepia Marginata (Plant) Rel Props:Source_db:cmaup_ingredients