Arboreasaponin B
PubChem CID: 49799044
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| Compound Synonyms | ARBOREASAPONIN B, (2S,3R,4R,5R,6S)-2-((2R,3R,4S,5R,6R)-2-((1R,2S,4S,4'R,5'S,6R,7S,8S,9S,12S,13R,16S)-4',8-dihydroxy-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icos-18-ene-6,2'-oxane)-16-yl)oxy-5-hydroxy-6-(hydroxymethyl)-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl)oxy-6-methyloxane-3,4,5-triol, (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[(1R,2S,4S,4'R,5'S,6R,7S,8S,9S,12S,13R,16S)-4',8-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol, CHEMBL1169842 |
|---|---|
| Topological Polar Surface Area | 276.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 63.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1690.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 27.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[(1R,2S,4S,4'R,5'S,6S,7S,8S,9S,12S,13R,16S)-4',8-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C45H72O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RRFFNPSLADGTBO-DRMFNZBNSA-N |
| Fcsp3 | 0.9555555555555556 |
| Logs | -3.586 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.649 |
| Compound Name | Arboreasaponin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 900.472 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 900.472 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 901.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.756628600000005 |
| Inchi | InChI=1S/C45H72O18/c1-18-17-56-44(15-27(18)47)21(4)45(55)29(63-44)14-26-24-8-7-22-13-23(9-11-42(22,5)25(24)10-12-43(26,45)6)59-41-38(62-40-36(54)34(52)31(49)20(3)58-40)37(32(50)28(16-46)60-41)61-39-35(53)33(51)30(48)19(2)57-39/h7,18-21,23-41,46-55H,8-17H2,1-6H3/t18-,19-,20-,21+,23-,24+,25-,26-,27+,28+,29-,30-,31-,32+,33+,34+,35+,36+,37-,38+,39-,40-,41+,42-,43-,44-,45+/m0/s1 |
| Smiles | C[C@H]1CO[C@]2(C[C@H]1O)[C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)O)C |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dracaena Mannii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all