[(2S,3R,4R,5S,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-6-methyloxan-4-yl] 3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID: 5481238
Connections displayed (default: 10).
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| Topological Polar Surface Area | 219.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4R,5S,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-6-methyloxan-4-yl] 3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C39H32O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HKZIBACORRUGAC-VMYDIJRHSA-N |
| Fcsp3 | 0.1538461538461538 |
| Logs | -4.272 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.97 |
| Compound Name | [(2S,3R,4R,5S,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-6-methyloxan-4-yl] 3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 724.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 724.179 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 724.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.299103596226417 |
| Inchi | InChI=1S/C39H32O14/c1-20-33(47)36(51-30(45)16-6-21-2-10-24(40)11-3-21)38(52-31(46)17-7-22-4-12-25(41)13-5-22)39(49-20)53-37-34(48)32-28(44)18-27(43)19-29(32)50-35(37)23-8-14-26(42)15-9-23/h2-20,33,36,38-44,47H,1H3/t20-,33-,36+,38+,39-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)OC(=O)C=CC5=CC=C(C=C5)O)OC(=O)C=CC6=CC=C(C=C6)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Subcuneatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Castanea Dentata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Elaphoglossum Lindbergii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ferula Ammoniacum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Leucocarpus Perfoliatus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Pistacia Atlantica (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Rapanea Neurophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Rogeria Adenophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Scrophularia Buergeriana (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Stemodia Maritima (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Trifolium Hybridum (Plant) Rel Props:Source_db:cmaup_ingredients