Broussonol C
PubChem CID: 11743840
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| Compound Synonyms | Broussonol C, 2-(3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl)-3,5-dihydroxy-8,9,9-trimethyl-8H-furo(2,3-h)chromen-4-one, 2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3,5-dihydroxy-8,9,9-trimethyl-8H-furo[2,3-h]chromen-4-one, CHEMBL458761, LMPK12112284, 370563-86-3 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 811.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3,5-dihydroxy-8,9,9-trimethyl-8H-furo[2,3-h]chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.8 |
| Molecular Formula | C25H26O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SOQFBCLXNNQJDD-UHFFFAOYSA-N |
| Fcsp3 | 0.32 |
| Logs | -3.133 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.892 |
| Compound Name | Broussonol C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 438.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.993951200000001 |
| Inchi | InChI=1S/C25H26O7/c1-11(2)6-7-13-8-14(9-16(27)20(13)28)23-22(30)21(29)18-15(26)10-17-19(24(18)32-23)25(4,5)12(3)31-17/h6,8-10,12,26-28,30H,7H2,1-5H3 |
| Smiles | CC1C(C2=C(O1)C=C(C3=C2OC(=C(C3=O)O)C4=CC(=C(C(=C4)O)O)CC=C(C)C)O)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Broussonetia Kazinoki (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Broussonetia Papyrifera (Plant) Rel Props:Reference: