Hyperaspidinol A
PubChem CID: 50899948
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| Compound Synonyms | Hyperaspidinol A, CHEBI:70396, Q27138735, 1-[(2S,3aS)-2,9a-bis(2H-1,3-benzodioxol-5-yl)-7-hydroxy-5-methoxy-6-methyl-2,3,3a,9a-tetrahydro-4H-furo[2,3-b][1]benzopyran-8-yl]-3-methylbutan-1-one |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 959.0 |
| 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]-3-methylbutan-1-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 6.3 |
| Is Pains | False |
| Molecular Formula | C32H32O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YDLZATQDFWVOBH-XCOQECSBSA-N |
| Fcsp3 | 0.40625 |
| Rotatable Bond Count | 6.0 |
| Compound Name | Hyperaspidinol A |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.18209184878049 |
| Inchi | InChI=1S/C32H32O9/c1-16(2)9-22(33)28-29(34)17(3)30(35-4)21-11-20-13-25(18-5-7-23-26(10-18)38-14-36-23)40-32(20,41-31(21)28)19-6-8-24-27(12-19)39-15-37-24/h5-8,10,12,16,20,25,34H,9,11,13-15H2,1-4H3/t20-,25-,32?/m0/s1 |
| Smiles | CC1=C(C(=C2C(=C1OC)C[C@H]3C[C@H](OC3(O2)C4=CC5=C(C=C4)OCO5)C6=CC7=C(C=C6)OCO7)C(=O)CC(C)C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients