(1S,2S,3S,9S,10S,17S)-3-[3,5-dihydroxy-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol
PubChem CID: 162869848
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 261.0 |
|---|---|
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 62.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1500.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,2S,3S,9S,10S,17S)-3-[3,5-dihydroxy-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C48H42O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZVPJOUFYHCELLC-YJFQOMCJSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.764 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.46 |
| Compound Name | (1S,2S,3S,9S,10S,17S)-3-[3,5-dihydroxy-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 842.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 842.257 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 842.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.858747419354843 |
| Inchi | InChI=1S/C48H42O14/c49-18-33-44(58)45(59)46(60)48(62-33)39-28(54)13-22(14-29(39)55)36-34(19-1-7-23(50)8-2-19)42-35(20-3-9-24(51)10-4-20)37-27(15-26(53)16-30(37)56)38-41-32(17-31(57)40(36)43(41)42)61-47(38)21-5-11-25(52)12-6-21/h1-17,33-36,38,42,44-60H,18H2/t33-,34-,35+,36-,38+,42+,44-,45+,46-,47-,48-/m1/s1 |
| Smiles | C1=CC(=CC=C1[C@H]2[C@H]3[C@H](C4=C(C=C(C=C4O)O)[C@@H]5[C@H](OC6=C5C3=C([C@@H]2C7=CC(=C(C(=C7)O)[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C(=C6)O)C9=CC=C(C=C9)O)C1=CC=C(C=C1)O)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alnus Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ilex Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients