(1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
PubChem CID: 71717679
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL2336739 |
|---|---|
| Topological Polar Surface Area | 191.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 847.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C25H24O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LFZAQSKKPHEVOT-UMHPNHICSA-N |
| Fcsp3 | 0.24 |
| Logs | -2.383 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.076 |
| Compound Name | (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.132 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 500.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.7798938666666673 |
| Inchi | InChI=1S/C25H24O11/c26-16-6-1-14(2-7-16)4-9-21(29)35-19-12-25(34,24(32)33)13-20(23(19)31)36-22(30)10-5-15-3-8-17(27)18(28)11-15/h1-11,19-20,23,26-28,31,34H,12-13H2,(H,32,33)/b9-4+,10-5+/t19-,20-,23+,25-/m1/s1 |
| Smiles | C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC(=O)/C=C/C3=CC=C(C=C3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dracocephalum Foetidum (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Dracocephalum Heterophyllum (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Dracocephalum Kotschyi (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Dracocephalum Modavicum (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Dracocephalum Moldavica (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Dracocephalum Moldavicum (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Dracocephalum Rupestre (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Dracocephalum Ruyschiana (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Dracocephalum Stamineum (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Dracocephalum Stramonium (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Dracocephalum Tanguticum (Plant) Rel Props:Reference: