Calopogoniumisoflavone B
PubChem CID: 182342
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| Compound Synonyms | Calopogoniumisoflavone B, 62502-14-1, NSC604842, QDZ8Y2HK9K, 3-(1,3-benzodioxol-5-yl)-8,8-dimethylpyrano[2,3-f]chromen-4-one, NSC-604842, 6'',6''-Dimethyl-3',4'-methylenedioxypyrano[2'',3'':7,8]isoflavone, NSC 604842, UNII-QDZ8Y2HK9K, CHEMBL3311043, DTXSID10978100, CHEBI:187552, LMPK12050052, XC161670, 3-(1,3-benzodioxol-5-yl)-8,8-dimethylpyrano[2,3-]chromen-4-one, 3-(1,3-Benzodioxol-5-yl)-8,8-dimethyl-4H,8H-pyrano[2,3-f]chromen-4-one, 3-(1,3-benzodioxol-5-yl)-8,8-dimethyl-pyrano[2,3-f]chromen-4-one, 3-(1,3-BENZODIOXOL-5-YL)-8,8-DIMETHYL-4H,8H-BENZO(1,2-B:3,4-B')DIPYRAN-4-ONE, 3-(2H-1,3-Benzodioxol-5-yl)-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one, 4H,8H-BENZO(1,2-B:3,4-B')DIPYRAN-4-ONE, 3-(1,3-BENZODIOXOL-5-YL)-8,8-DIMETHYL- |
|---|---|
| Topological Polar Surface Area | 54.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 651.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 3-(1,3-benzodioxol-5-yl)-8,8-dimethylpyrano[2,3-f]chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C21H16O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WVHJQUXAKZCXEP-UHFFFAOYSA-N |
| Fcsp3 | 0.1904761904761904 |
| Logs | -4.841 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.956 |
| Compound Name | Calopogoniumisoflavone B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 348.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 348.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.361079415384617 |
| Inchi | InChI=1S/C21H16O5/c1-21(2)8-7-13-16(26-21)6-4-14-19(22)15(10-23-20(13)14)12-3-5-17-18(9-12)25-11-24-17/h3-10H,11H2,1-2H3 |
| Smiles | CC1(C=CC2=C(O1)C=CC3=C2OC=C(C3=O)C4=CC5=C(C=C4)OCO5)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agaricus Campestris (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artabotrys Hexapetalus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Hydrangea Arborescens (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Isodon Rubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Jatropha Multifida (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Sarcococca Wallichii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all