Arboreasaponin A
PubChem CID: 49799043
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | ARBOREASAPONIN A, ((2R,3R,4S,5R,6R)-3-hydroxy-6-((1R,2S,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-8-hydroxy-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-4,5-bis(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)oxan-2-yl)methyl acetate, [(2R,3R,4S,5R,6R)-3-hydroxy-6-[(1R,2S,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-8-hydroxy-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-4,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]methyl acetate, CHEMBL1169841 |
|---|---|
| Topological Polar Surface Area | 262.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1770.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Iupac Name | [(2R,3R,4S,5R,6R)-3-hydroxy-6-[(1R,2S,4S,5'R,6S,7S,8S,9S,12S,13R,16S)-8-hydroxy-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-4,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C47H74O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QDDSBAJXSRKHDX-SRXZHTBESA-N |
| Fcsp3 | 0.9361702127659576 |
| Logs | -3.859 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.82 |
| Compound Name | Arboreasaponin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 926.488 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 926.488 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 927.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.416064200000004 |
| Inchi | InChI=1S/C47H74O18/c1-20-10-15-46(58-18-20)23(4)47(56)31(65-46)17-29-27-9-8-25-16-26(11-13-44(25,6)28(27)12-14-45(29,47)7)61-43-40(64-42-38(55)36(53)33(50)22(3)60-42)39(34(51)30(62-43)19-57-24(5)48)63-41-37(54)35(52)32(49)21(2)59-41/h8,20-23,26-43,49-56H,9-19H2,1-7H3/t20-,21+,22+,23-,26+,27-,28+,29+,30-,31+,32+,33+,34-,35-,36-,37-,38-,39+,40-,41+,42+,43-,44+,45+,46+,47-/m1/s1 |
| Smiles | C[C@@H]1CC[C@]2([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)COC(=O)C)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)OC1 |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cephalotaxus Mannii (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Dorstenia Mannii (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Dracaena Angustifolia (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Dracaena Cinnabari (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Dracaena Cochinchinensis (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Dracaena Concinna (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Dracaena Draco (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Dracaena Mannii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Dracaena Ombet (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Dracaena Terminalis (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Hardwickia Mannii (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Pyrrosia Mannii (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Turraeanthus Mannii (Plant) Rel Props:Reference: