Hyperaspidinol B
PubChem CID: 50899949
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Hyperaspidinol B, CHEBI:70397, Q27138737 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 961.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 1-[(2S,3aS)-2,9a-bis(1,3-benzodioxol-5-yl)-7-hydroxy-5-methoxy-6-methyl-2,3,3a,4-tetrahydrofuro[2,3-b]chromen-8-yl]-2-methylbutan-1-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 6.4 |
| Is Pains | False |
| Molecular Formula | C32H32O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QQKWQUVKXGHNEF-PJSQIOKLSA-N |
| Fcsp3 | 0.40625 |
| Rotatable Bond Count | 6.0 |
| Compound Name | Hyperaspidinol B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 560.205 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 560.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 560.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.27029184878049 |
| Inchi | InChI=1S/C32H32O9/c1-5-16(2)28(33)27-29(34)17(3)30(35-4)21-11-20-13-24(18-6-8-22-25(10-18)38-14-36-22)40-32(20,41-31(21)27)19-7-9-23-26(12-19)39-15-37-23/h6-10,12,16,20,24,34H,5,11,13-15H2,1-4H3/t16?,20-,24-,32?/m0/s1 |
| Smiles | CCC(C)C(=O)C1=C2C(=C(C(=C1O)C)OC)C[C@H]3C[C@H](OC3(O2)C4=CC5=C(C=C4)OCO5)C6=CC7=C(C=C6)OCO7 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients