Undulatoside A
PubChem CID: 5321494
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| Compound Synonyms | Undulatoside A, 58108-99-9, 5-hydroxy-2-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one, UndulatosideA, CHEMBL2087913, SCHEMBL20678163, DTXSID501346913, AKOS040762465, Undulatoside A, >=90% (LC/MS-ELSD), CS-0149367 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2CC(CC3CCCCC3)CCC12 |
| Np Classifier Class | Chromones |
| Deep Smiles | OC[C@H]O[C@@H]OcccO)ccc6)occc6=O)))C)))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCOC2CC(OC3CCCCO3)CCC12 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 536.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 5-hydroxy-2-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H18O9 |
| Scaffold Graph Node Bond Level | O=c1ccoc2cc(OC3CCCCO3)ccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BYYDEEAJCDGLER-YMILTQATSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4375 |
| Logs | -2.345 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.301 |
| Synonyms | staphylin, undulatoside a, undulatosides a |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | Undulatoside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 354.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.095 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 354.31 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.6118282000000004 |
| Inchi | InChI=1S/C16H18O9/c1-6-2-8(18)12-9(19)3-7(4-10(12)23-6)24-16-15(22)14(21)13(20)11(5-17)25-16/h2-4,11,13-17,19-22H,5H2,1H3/t11-,13-,14+,15-,16-/m1/s1 |
| Smiles | CC1=CC(=O)C2=C(C=C(C=C2O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Chromanes |
- 1. Outgoing r'ship
FOUND_INto/from Cnidium Monnieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Corynandra Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Dalbergia Candenatensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Dryopteris Dilatata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Ligularia Altaica (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Sinoadina Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Staphylea Bumalda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Tecomella Undulata (Plant) Rel Props:Reference:ISBN:9788185042084