Draconin B
PubChem CID: 10930857
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| Compound Synonyms | DRACONIN B, [(2S,3R,4R,5S,6S)-3-acetyloxy-2-[(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-5-hydroxy-6-methyloxan-4-yl] acetate, ((2S,3R,4R,5S,6S)-3-acetyloxy-2-((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-5-hydroxy-6-methyloxan-4-yl) acetate, CHEMBL447737, 565205-16-5 |
|---|---|
| Topological Polar Surface Area | 229.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1640.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 22.0 |
| Iupac Name | [(2S,3R,4R,5S,6S)-3-acetyloxy-2-[(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-5-hydroxy-6-methyloxan-4-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C42H62O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RKZQYSQHBPDHHB-ASZZWXFMSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -4.49 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.46 |
| Compound Name | Draconin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 822.404 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 822.404 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 822.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.735540400000001 |
| Inchi | InChI=1S/C42H62O16/c1-17-15-52-42(37(50)31(17)47)18(2)30-28(58-42)14-26-24-9-8-22-12-23(45)13-29(41(22,7)25(24)10-11-40(26,30)6)56-38-35(33(49)27(46)16-51-38)57-39-36(55-21(5)44)34(54-20(4)43)32(48)19(3)53-39/h8,18-19,23-39,45-50H,1,9-16H2,2-7H3/t18-,19-,23+,24+,25-,26-,27-,28-,29+,30-,31-,32-,33-,34+,35+,36+,37-,38-,39-,40-,41-,42-/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)O)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