Danshensu
PubChem CID: 11600642
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| Compound Synonyms | Danshensu, 76822-21-4, Salvianic acid A, (R)-3-(3,4-Dihydroxyphenyl)-2-hydroxypropanoic acid, Dan shen suan A, Salianic acid A, (2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoic acid, UNII-4GF33A5PAJ, DS-182, Benzenepropanoic acid, a,3,4-trihydroxy-, (aR)-, 4GF33A5PAJ, Benzenepropanoic acid, alpha,3,4-trihydroxy-, (alphaR)-, CHEMBL4218391, DTXSID60469215, (2R)-3-(3,4-dihydroxyphenyl)lactic acid, (2~{R})-3-[3,4-bis(oxidanyl)phenyl]-2-oxidanyl-propanoic acid, (R)-3-(3,4-dihydroxyphenyl)lactate, Dan shen suan A, Salvianic acid A, MFCD09750417, SCHEMBL18469325, CHEBI:71572, DTXCID70420034, BCP28285, HY-N1913, BDBM50594969, s4741, AKOS006328573, AC-7985, CCG-266569, CS-5614, NCGC00507734-01, AS-67314, DA-52304, A12835, C22038, r-(+)-beta-(3,4-dihydroxyphenyl)-lactic acid, Q10395557, BENZENEPROPANOIC ACID, .ALPHA.,3,4-TRIHYDROXY-, (.ALPHA.R)-, TO9 |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 205.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | -0.2 |
| Molecular Formula | C9H10O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PAFLSMZLRSPALU-MRVPVSSYSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -0.374 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.557 |
| Compound Name | Danshensu |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 198.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 198.053 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 198.17 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0618216571428571 |
| Inchi | InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)/t8-/m1/s1 |
| Smiles | C1=CC(=C(C=C1C[C@H](C(=O)O)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Keiskei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Clerodendranthus Spicatus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Isodon Rubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Prunella Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Salvia Sclarea (Plant) Rel Props:Source_db:cmaup_ingredients