Draconin A
PubChem CID: 10854922
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| Compound Synonyms | DRACONIN A, [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4S,5S)-4,5-dihydroxy-2-[(1S,2S,3'S,4S,4'S,6S,7S,8R,9S,12S,13R,14R,16R)-3',4',16-trihydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate, ((2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-((2S,3R,4S,5S)-4,5-dihydroxy-2-((1S,2S,3'S,4S,4'S,6S,7S,8R,9S,12S,13R,14R,16R)-3',4',16-trihydroxy-7,9,13-trimethyl-5'-methylidenespiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icos-18-ene-6,2'-oxane)-14-yl)oxyoxan-3-yl)oxy-2-methyloxan-3-yl) acetate, CHEMBL525243, 565205-14-3 |
|---|---|
| Topological Polar Surface Area | 235.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 61.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1750.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 22.0 |
| Iupac Name | [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4S,5S)-4,5-dihydroxy-2-[(1S,2S,3'S,4S,4'S,6S,7S,8R,9S,12S,13R,14R,16R)-3',4',16-trihydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C44H64O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MBDYQOIVJMSYGC-KOSUSYEFSA-N |
| Fcsp3 | 0.8409090909090909 |
| Logs | -4.548 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.491 |
| Compound Name | Draconin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 864.414 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 864.414 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 865.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.229569799999999 |
| Inchi | InChI=1S/C44H64O17/c1-18-16-54-44(39(52)33(18)50)19(2)32-30(61-44)15-28-26-10-9-24-13-25(48)14-31(43(24,8)27(26)11-12-42(28,32)7)59-40-36(34(51)29(49)17-53-40)60-41-38(58-23(6)47)37(57-22(5)46)35(20(3)55-41)56-21(4)45/h9,19-20,25-41,48-52H,1,10-17H2,2-8H3/t19-,20-,25+,26+,27-,28-,29-,30-,31+,32-,33-,34-,35-,36+,37+,38+,39-,40-,41-,42-,43-,44-/m0/s1 |
| Smiles | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@@H](C[C@@H](C5)O)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)OC(=O)C)OC(=O)C)OC(=O)C)C)C)O[C@]18[C@H]([C@H](C(=C)CO8)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dracaena Draco (Plant) Rel Props:Source_db:cmaup_ingredients