3,4,5-Trihydroxy-2-[(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)oxymethyl]benzoic acid
PubChem CID: 162967250
Connections displayed (default: 10).
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| Topological Polar Surface Area | 221.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 879.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,4,5-trihydroxy-2-[(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)oxymethyl]benzoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C22H12O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QCQXPORCTOCKGN-UHFFFAOYSA-N |
| Fcsp3 | 0.0454545454545454 |
| Logs | -4.129 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.536 |
| Compound Name | 3,4,5-Trihydroxy-2-[(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)oxymethyl]benzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.028 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.028 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 484.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.330857857142858 |
| Inchi | InChI=1S/C22H12O13/c23-9-1-5(20(29)30)8(14(25)15(9)26)4-33-11-3-7-13-12-6(21(31)35-19(13)17(11)28)2-10(24)16(27)18(12)34-22(7)32/h1-3,23-28H,4H2,(H,29,30) |
| Smiles | C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)OCC5=C(C(=C(C=C5C(=O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clusia Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Davallia Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Senegalia Pennata (Plant) Rel Props:Source_db:cmaup_ingredients