Glomeratose A
PubChem CID: 11972358
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| Compound Synonyms | Glomeratose A, [(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate, 202471-84-9, CHEBI:228874, HY-N2498, AC-34634, DA-73751, MS-30204, CS-0022769 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 223.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CCCC1CC1CCCCC1 |
| Deep Smiles | OC[C@H]O[C@@][C@H][C@@H]5O))OC=O)/C=C/cccOC))ccc6)OC)))OC)))))))))))CO))O[C@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1CCOC1OC1CCCCO1 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 798.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -1.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H34O15 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1CCOC1OC1CCCCO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PQHNJDATPYXLIX-JKCNAQEDSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.625 |
| Logs | -1.826 |
| Rotatable Bond Count | 12.0 |
| Logd | -0.888 |
| Synonyms | glomeratose a |
| Esol Class | Very soluble |
| Functional Groups | CO, C[C@](C)(OC)O[C@H](C)OC, c/C=C/C(=O)OC, cOC |
| Compound Name | Glomeratose A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 562.19 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 562.19 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 562.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Esol | -1.5910763538461543 |
| Inchi | InChI=1S/C24H34O15/c1-33-12-6-11(7-13(34-2)21(12)35-3)4-5-16(28)37-22-18(30)15(9-26)38-24(22,10-27)39-23-20(32)19(31)17(29)14(8-25)36-23/h4-7,14-15,17-20,22-23,25-27,29-32H,8-10H2,1-3H3/b5-4+/t14-,15-,17-,18-,19+,20-,22+,23-,24+/m1/s1 |
| Smiles | COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)O[C@H]2[C@@H]([C@H](O[C@@]2(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Polygala Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Polygala Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Polygala Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Rauvolfia Serpentina (Plant) Rel Props:Reference:https://doi.org/10.1186/s12906-015-0683-7