Genkwanol B
PubChem CID: 15735849
Connections displayed (default: 10).
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| Compound Synonyms | Genkwanol B, AKOS040735849, 142674-67-7 |
|---|---|
| Topological Polar Surface Area | 183.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,4R,5S,12S,13R)-5,13,16,18-tetrahydroxy-4,12-bis(4-hydroxyphenyl)-3,11,21-trioxapentacyclo[11.8.0.01,10.02,7.015,20]henicosa-2(7),9,15,17,19-pentaene-8,14-dione |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C30H22O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JTLAASAWWOBQSW-WHLDAIKOSA-N |
| Fcsp3 | 0.2 |
| Logs | -4.264 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.766 |
| Compound Name | Genkwanol B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 558.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 558.116 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 558.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.553947048780491 |
| Inchi | InChI=1S/C30H22O11/c31-15-5-1-13(2-6-15)25-21(36)11-18-19(34)12-23-30(28(18)40-25)29(38,27(39-23)14-3-7-16(32)8-4-14)26(37)24-20(35)9-17(33)10-22(24)41-30/h1-10,12,21,25,27,31-33,35-36,38H,11H2/t21-,25+,27-,29+,30-/m0/s1 |
| Smiles | C1[C@@H]([C@H](OC2=C1C(=O)C=C3[C@@]24[C@]([C@@H](O3)C5=CC=C(C=C5)O)(C(=O)C6=C(C=C(C=C6O4)O)O)O)C7=CC=C(C=C7)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Feddei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Solanum Aculeatissimum (Plant) Rel Props:Source_db:cmaup_ingredients