Prosapogenin 1
PubChem CID: 44566619
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | PROSAPOGENIN 1, (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-((2R,3R,4S,5S,6R)-6-(((2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl)oxymethyl)-3,4,5-trihydroxyoxan-2-yl)oxy-3,5-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid, (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid, CHEMBL505369, acacic acid 3-O-beta-D-xylopyranosyl-(1-2)-beta-D-fucopyranosyl-(1-6)-2-acetylamino-2-deoxy-beta-D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 295.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1800.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 24.0 |
| Iupac Name | (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C47H76O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DIIKKDUOSDFLTB-RWMZWHKLSA-N |
| Fcsp3 | 0.9361702127659576 |
| Logs | -2.897 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.845 |
| Compound Name | Prosapogenin 1 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 928.503 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 928.503 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 929.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.557563400000003 |
| Inchi | InChI=1S/C47H76O18/c1-20-30(51)34(55)37(65-38-35(56)31(52)23(48)18-60-38)40(62-20)61-19-24-32(53)33(54)36(57)39(63-24)64-29-12-13-44(6)25(43(29,4)5)11-14-45(7)26(44)10-9-21-22-15-42(2,3)27(49)17-47(22,41(58)59)28(50)16-46(21,45)8/h9,20,22-40,48-57H,10-19H2,1-8H3,(H,58,59)/t20-,22+,23-,24-,25+,26-,27+,28-,29+,30+,31+,32-,33+,34+,35-,36-,37-,38+,39+,40-,44+,45-,46-,47-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(C[C@H]([C@@]7([C@H]6CC([C@H](C7)O)(C)C)C(=O)O)O)C)C)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Albizia Adinocephala (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Albizia Amara (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Albizia Chinensis (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Albizia Gummifera (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Albizia Inundata (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Albizia Julibrissin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Albizia Lebbeck (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Albizia Lucidior (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Albizia Myriophylla (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Albizia Odoratissima (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Albizia Procera (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Albizia Saman (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Albizia Schimperana (Plant) Rel Props:Reference: