4-O-Caffeoylshikimic acid
PubChem CID: 49821869
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| Compound Synonyms | 4-o-caffeoylshikimic acid, 180842-65-3, 4-caffeoylshikimic acid, 4-CSA, 80J8ZT4K3I, trans-4-o-Caffeoylshikimic acid, (3R,4S,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,5-dihydroxycyclohexene-1-carboxylic acid, UNII-80J8ZT4K3I, 1-Cyclohexene-1-carboxylic acid, 4-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-3,5-dihydroxy-, (3R,4S,5R)-, 1-Cyclohexene-1-carboxylic acid, 4-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-3,5-dihydroxy-, (3R,4S,5R)-, Isodattelic acid, Isodactylifric acid, 1-CYCLOHEXENE-1-CARBOXYLIC ACID, 4-((3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPENYL)OXY)-3,5-DIHYDROXY-, (3R-(3.ALPHA.,4.ALPHA.(E),5.BETA.))-, 1-Cyclohexene-1-carboxylic acid, 4-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-3,5-dihydroxy-, (3R-(3alpha,4alpha(E),5beta))-, (3R,4S,5R)-4-((E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)oxy-3,5-dihydroxycyclohexene-1-carboxylic acid, (3R,4S,5R)-4-[[(2E)-3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-3,5-dihydroxy-1-cyclohexene-1-carboxylic Acid, 4-(((2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)oxy)-3,5-dihydroxycyclohex-1-ene-1-carboxylate, 4-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,5-dihydroxycyclohex-1-ene-1-carboxylate, 4-O-Caffeoylshikimate, CHEBI:175270, FHA84265, AKOS040761147, CS-0148819, Q27269146 |
|---|---|
| Topological Polar Surface Area | 145.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 540.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3R,4S,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,5-dihydroxycyclohexene-1-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C16H16O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VTURJKQJEXSKNY-GDDAOPKQSA-N |
| Fcsp3 | 0.25 |
| Logs | -1.238 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.21 |
| Compound Name | 4-O-Caffeoylshikimic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 336.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.085 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 336.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.9249352000000002 |
| Inchi | InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(21)24-15-12(19)6-9(16(22)23)7-13(15)20/h1-6,12-13,15,17-20H,7H2,(H,22,23)/b4-2+/t12-,13-,15-/m1/s1 |
| Smiles | C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pyrrosia Lingua (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pyrrosia Petiolosa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pyrrosia Sheareri (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Pyrrosia Tricuspis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Sarcandra Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Smilax China (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Smilax Glabra (Plant) Rel Props:Source_db:cmaup_ingredients