Charantoside V
PubChem CID: 23626171
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| Compound Synonyms | CHARANTOSIDE V, CHEMBL266062, 951646-21-2 |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5S,8R,9R,12S,13S,16S)-8-[(2R,4R)-4-methoxy-6-methylhept-5-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C37H60O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NMIXDARFKVGBJR-SXMBAHHVSA-N |
| Fcsp3 | 0.8918918918918919 |
| Logs | -5.011 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.361 |
| Compound Name | Charantoside V |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 632.429 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 632.429 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 632.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.8016498 |
| Inchi | InChI=1S/C37H60O8/c1-21(2)17-23(42-8)18-22(3)24-11-13-35(7)26-12-14-37-27(36(26,20-43-37)16-15-34(24,35)6)9-10-28(33(37,4)5)45-32-31(41)30(40)29(39)25(19-38)44-32/h12,14,17,22-32,38-41H,9-11,13,15-16,18-20H2,1-8H3/t22-,23+,24-,25-,26+,27+,28+,29-,30+,31-,32+,34-,35+,36+,37-/m1/s1 |
| Smiles | C[C@H](C[C@H](C=C(C)C)OC)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2C=C[C@]5([C@H]3CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC4)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Momordica Charantia (Plant) Rel Props:Source_db:cmaup_ingredients