Scandenin A
PubChem CID: 76329518
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| Compound Synonyms | SCANDENIN A, 4-hydroxy-5-methoxy-3-(4-methoxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano(2,3-h)chromen-2-one, 4-hydroxy-5-methoxy-3-(4-methoxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-2-one, CHEMBL2227761 |
|---|---|
| Topological Polar Surface Area | 74.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 828.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxy-5-methoxy-3-(4-methoxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.7 |
| Molecular Formula | C27H28O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FBYUSRDOVZUEHE-UHFFFAOYSA-N |
| Fcsp3 | 0.2962962962962963 |
| Logs | -3.314 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.401 |
| Compound Name | Scandenin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 448.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.95708087878788 |
| Inchi | InChI=1S/C27H28O6/c1-15(2)7-12-18-23-19(13-14-27(3,4)33-23)25-21(24(18)31-6)22(28)20(26(29)32-25)16-8-10-17(30-5)11-9-16/h7-11,13-14,28H,12H2,1-6H3 |
| Smiles | CC(=CCC1=C2C(=C3C(=C1OC)C(=C(C(=O)O3)C4=CC=C(C=C4)OC)O)C=CC(O2)(C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Derris Scandens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all