Hypoglaunine B
PubChem CID: 44583769
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| Compound Synonyms | Hypoglaunine B, CHEBI:66060, 1,5,7,8,11-pentaacetoxy-2-furanoyl-4-hydroxy-3,15[2'-hydroxy-2',3'-dimethyl-3'-(3''-carboxy-4''-pyridyl)-propanoic acid]dicarbolactone-dihydroagarofuran, ((1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-19,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-14,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo(15.7.1.01,20.03,23.07,12)pentacosa-7(12),8,10-trien-18-yl) furan-2-carboxylate, [(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-19,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-14,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-18-yl] furan-2-carboxylate, 1,5,7,8,11-pentaacetoxy-2-furanoyl-4-hydroxy-3,15(2'-hydroxy-2',3'-dimethyl-3'-(3''-carboxy-4''-pyridyl)-propanoic acid)dicarbolactone-dihydroagarofuran, CHEMBL508310, Q27134571, 220750-98-1 |
|---|---|
| Topological Polar Surface Area | 286.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 62.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1860.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-19,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-14,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-18-yl] furan-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C41H47NO20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JXQXTWWCCNHEQZ-PEWXIWONSA-N |
| Fcsp3 | 0.5853658536585366 |
| Logs | -3.921 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.178 |
| Compound Name | Hypoglaunine B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 873.269 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 873.269 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 873.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.824037122580644 |
| Inchi | InChI=1S/C41H47NO20/c1-18-24-12-13-42-15-25(24)34(48)55-16-37(7)27-28(56-20(3)44)32(58-22(5)46)40(17-54-19(2)43)33(59-23(6)47)29(60-35(49)26-11-10-14-53-26)31(61-36(50)38(18,8)51)39(9,52)41(40,62-37)30(27)57-21(4)45/h10-15,18,27-33,51-52H,16-17H2,1-9H3/t18?,27-,28-,29+,30-,31+,32-,33+,37+,38?,39+,40-,41+/m1/s1 |
| Smiles | CC1C2=C(C=NC=C2)C(=O)OC[C@]3([C@@H]4[C@H]([C@H]([C@@]5([C@H]([C@H]([C@@H]([C@]([C@]5([C@@H]4OC(=O)C)O3)(C)O)OC(=O)C1(C)O)OC(=O)C6=CC=CO6)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Hypoglaucum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients