Phellodensin A
PubChem CID: 10937119
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| Compound Synonyms | Phellodensin A, 612086-81-4, (2R,3R,8R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-prop-1-en-2-yl-2,3,8,9-tetrahydrofuro[2,3-h]chromen-4-one, 4H-Furo(2,3-h)-1-benzopyran-4-one, 2,3,8,9-tetrahydro-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(1-methylethenyl)-, (2R,3R,8R)-, Phellodensin-a, (2R,3R,8R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-prop-1-en-2-yl-2,3,8,9-tetrahydrofuro(2,3-h)chromen-4-one |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 569.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R,3R,8R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-prop-1-en-2-yl-2,3,8,9-tetrahydrofuro[2,3-h]chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C20H18O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BXJXKUVJTJKXQK-MDASCCDHSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.184 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.99 |
| Compound Name | Phellodensin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 354.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 354.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.451558061538463 |
| Inchi | InChI=1S/C20H18O6/c1-9(2)14-7-12-15(25-14)8-13(22)16-17(23)18(24)19(26-20(12)16)10-3-5-11(21)6-4-10/h3-6,8,14,18-19,21-22,24H,1,7H2,2H3/t14-,18+,19-/m1/s1 |
| Smiles | CC(=C)[C@H]1CC2=C(O1)C=C(C3=C2O[C@@H]([C@H](C3=O)O)C4=CC=C(C=C4)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phellodendron Chinense (Plant) Rel Props:Source_db:cmaup_ingredients