(2S,3S,4S,5R,6S)-3,4-dihydroxy-5-(4-hydroxybenzoyl)oxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
PubChem CID: 163020115
Connections displayed (default: 10).
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| Topological Polar Surface Area | 219.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3S,4S,5R,6S)-3,4-dihydroxy-5-(4-hydroxybenzoyl)oxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C29H24O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LCSGSUIFQDZTIJ-IPVRXCPOSA-N |
| Fcsp3 | 0.2068965517241379 |
| Logs | -4.56 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.679 |
| Compound Name | (2S,3S,4S,5R,6S)-3,4-dihydroxy-5-(4-hydroxybenzoyl)oxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 596.117 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 596.117 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 596.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.755986051162791 |
| Inchi | InChI=1S/C29H24O14/c1-39-20-8-13(4-7-16(20)31)19-11-18(33)22-17(32)9-15(10-21(22)41-19)40-29-26(24(35)23(34)25(43-29)27(36)37)42-28(38)12-2-5-14(30)6-3-12/h2-11,23-26,29-32,34-35H,1H3,(H,36,37)/t23-,24-,25-,26+,29+/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)OC(=O)C5=CC=C(C=C5)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bryum Weigelii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Fritillaria Thunbergii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Plantago Cornuti (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Plectranthus Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Salvia Palaestina (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Tulipa Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Vatica Cinerea (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Walsura Chrysogyne (Plant) Rel Props:Source_db:cmaup_ingredients