2-[6-[[3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoic acid
PubChem CID: 163034457
Connections displayed (default: 10).
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| Topological Polar Surface Area | 314.0 |
|---|---|
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 989.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-[6-[[3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C27H26O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HOBGKKKKTCVFCG-DHXRUBMTSA-N |
| Fcsp3 | 0.2592592592592592 |
| Logs | -2.178 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.213 |
| Compound Name | 2-[6-[[3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 638.112 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 638.112 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 638.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2267698000000027 |
| Inchi | InChI=1S/C27H26O18/c28-6-15-18(35)19(36)21(38)27(43-15)45-24-13(31)3-8(4-14(24)32)7-42-26(41)9-1-2-11(29)17(34)22(9)44-23-10(25(39)40)5-12(30)16(33)20(23)37/h1-5,15,18-19,21,27-38H,6-7H2,(H,39,40)/t15-,18-,19+,21-,27+/m1/s1 |
| Smiles | C1=CC(=C(C(=C1C(=O)OCC2=CC(=C(C(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)OC4=C(C(=C(C=C4C(=O)O)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chaenomeles Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Melissa Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients