CID 6710641
PubChem CID: 6710641
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| Compound Synonyms | (2S,3R)-2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid, Spectrum_000571, Spectrum2_000207, Spectrum3_000180, Spectrum4_001498, Spectrum5_000235, BSPBio_001679, KBioGR_002135, KBioSS_001051, SPECTRUM200427, SPBio_000193, CHEMBL3039078, KBio2_001051, KBio2_003619, KBio2_006187, KBio3_001179, CCG-38411, SDCCGMLS-0066424.P001, NCGC00179095-01 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | OC=O)[C@@H][C@]C=O)O))Ccccccc6))O))))))O))O |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Phenylpropanoic acids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 321.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | Q9Y6L6, Q9NPD5 |
| Iupac Name | (2S,3R)-2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -0.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H12O7 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TUODPMGCCJSJRH-KWQFWETISA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2727272727272727 |
| Logs | -1.152 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.226 |
| Synonyms | piscidic acid |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O, CO, cO |
| Compound Name | CID 6710641 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 256.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 256.058 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 256.209 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.0553686666666664 |
| Inchi | InChI=1S/C11H12O7/c12-7-3-1-6(2-4-7)5-11(18,10(16)17)8(13)9(14)15/h1-4,8,12-13,18H,5H2,(H,14,15)(H,16,17)/t8-,11-/m0/s1 |
| Smiles | C1=CC(=CC=C1C[C@]([C@H](C(=O)O)O)(C(=O)O)O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Cimicifuga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Actaea Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Actaea Racemosa (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Actaea Simplex (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Actaea Spicata (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Agave Americana (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172360481 - 7. Outgoing r'ship
FOUND_INto/from Agave Cantala (Plant) Rel Props:Reference:ISBN:9788172362140 - 8. Outgoing r'ship
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FOUND_INto/from Cimicifuga Racemosa (Plant) Rel Props:Reference: - 13. Outgoing r'ship
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FOUND_INto/from Thalictrum Simplex (Plant) Rel Props:Reference: