2,3,4-Trihydroxy-5-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]benzoic acid
PubChem CID: 101156920
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| Topological Polar Surface Area | 221.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 864.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3,4-trihydroxy-5-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]benzoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C21H10O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZYZPGZHXYUSFMM-UHFFFAOYSA-N |
| Fcsp3 | 0.0 |
| Logs | -4.492 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.535 |
| Compound Name | 2,3,4-Trihydroxy-5-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]benzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.012 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.012 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 470.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.714171129411765 |
| Inchi | InChI=1S/C21H10O13/c22-7-1-4-10-11-5(21(31)33-17(10)13(7)24)2-9(15(26)18(11)34-20(4)30)32-8-3-6(19(28)29)12(23)16(27)14(8)25/h1-3,22-27H,(H,28,29) |
| Smiles | C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)OC5=C(C(=C(C(=C5)C(=O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lagerstroemia Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients