(2S,3S,4S,5R,6S)-6-[(9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID: 101396034
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| Topological Polar Surface Area | 153.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 736.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3S,4S,5R,6S)-6-[(9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Is Pains | False |
| Molecular Formula | C23H24O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QNCUMYPRRWXUSM-BXIVMNRDSA-N |
| Fcsp3 | 0.4347826086956521 |
| Rotatable Bond Count | 5.0 |
| Compound Name | (2S,3S,4S,5R,6S)-6-[(9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 476.132 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 476.132 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 476.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3676672705882362 |
| Inchi | InChI=1S/C23H24O11/c1-29-13-6-5-10-12-8-31-14-7-9(3-4-11(14)18(12)33-19(10)20(13)30-2)32-23-17(26)15(24)16(25)21(34-23)22(27)28/h3-7,12,15-18,21,23-26H,8H2,1-2H3,(H,27,28)/t12?,15-,16-,17+,18?,21-,23+/m0/s1 |
| Smiles | COC1=C(C2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Membranaceus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Astragalus Mongholicus (Plant) Rel Props:Source_db:cmaup_ingredients