Charantoside I
PubChem CID: 23626009
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| Compound Synonyms | CHARANTOSIDE I, (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(((1R,4S,5S,8R,9R,12S,13S,16S,19R)-19-methoxy-5,9,17,17-tetramethyl-8-((2R,4E)-6-methylhepta-4,6-dien-2-yl)-18-oxapentacyclo(10.5.2.01,13.04,12.05,9)nonadec-2-en-16-yl)oxy)oxane-3,4,5-triol, (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5S,8R,9R,12S,13S,16S,19R)-19-methoxy-5,9,17,17-tetramethyl-8-[(2R,4E)-6-methylhepta-4,6-dien-2-yl]-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol, CHEMBL411796, 951646-17-6 |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| 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,19R)-19-methoxy-5,9,17,17-tetramethyl-8-[(2R,4E)-6-methylhepta-4,6-dien-2-yl]-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 | 6.3 |
| Molecular Formula | C37H58O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XTMJHIYXJLZGJC-CGLOHJMOSA-N |
| Fcsp3 | 0.8378378378378378 |
| Logs | -4.9 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.277 |
| Compound Name | Charantoside I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 630.413 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 630.413 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 630.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.192350599999999 |
| Inchi | InChI=1S/C37H58O8/c1-21(2)10-9-11-22(3)23-14-16-35(7)25-15-17-37-26(36(25,32(42-8)45-37)19-18-34(23,35)6)12-13-27(33(37,4)5)44-31-30(41)29(40)28(39)24(20-38)43-31/h9-10,15,17,22-32,38-41H,1,11-14,16,18-20H2,2-8H3/b10-9+/t22-,23-,24-,25+,26+,27+,28-,29+,30-,31+,32-,34-,35+,36+,37-/m1/s1 |
| Smiles | C[C@H](C/C=C/C(=C)C)[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)O[C@H]4OC)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Momordica Charantia (Plant) Rel Props:Source_db:cmaup_ingredients