CID 452240
PubChem CID: 452240
Connections displayed (default: 10).
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| Compound Synonyms | Chebulinic acid, NSC69862, 18942-26-2, CHEMBL501154, GN-28, 2-[trihydroxy-trioxo-bis[(3,4,5-trihydroxybenzoyl)oxy]-[(3,4,5-trihydroxybenzoyl)oxymethyl][?]yl]acetic acid, BDBM50377925, Q5089010, .beta.-D-Glucopyranose, 1,3,6-tris(3,4,5-trihydroxybenzoate), cyclic 2.2:4.1-ester with (2S)-[(3S,4S)-5-carboxy-3,4-dihydro-3,7,8-trihydroxy-2-oxo-2H-1-benzopyran-4-yl]butanedioic acid, .beta.-D-Glucopyranose, cyclic 2,4-ester with 3-(6-carboxy-2,3,4-trihydroxyphenyl)-4-hydroxy-1,2,4-butanetricar- boxylic acid, 1,3,6-tris(3,4,5-trihydroxybenzoate), 2-[(4R,5S,7R,8R,11R,12S,13S,21S)-13,17,18-Trihydroxy-2,10,14-trioxo-5,21-bis[(3,4,5-trihydroxybenzoyl)oxy]-7-[(3,4,5-trihydroxybenzoyl)oxymethyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]henicosa-1(19),16(20),17-trien-11-yl]acetic acid |
|---|---|
| Topological Polar Surface Area | 447.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 68.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1880.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 2-[(4R,5S,7R,8R,11R,12S,13S,21S)-13,17,18-trihydroxy-2,10,14-trioxo-5,21-bis[(3,4,5-trihydroxybenzoyl)oxy]-7-[(3,4,5-trihydroxybenzoyl)oxymethyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]henicosa-1(19),16(20),17-trien-11-yl]acetic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C41H32O27 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YGVHOSGNOYKRIH-JHSYUSIXSA-N |
| Fcsp3 | 0.2439024390243902 |
| Logs | -3.513 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.49 |
| Compound Name | CID 452240 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 956.113 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 956.113 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 956.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.656392470588238 |
| Inchi | InChI=1S/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9-22-31-33(66-36(57)11-3-17(44)27(52)18(45)4-11)34(41(63-22)68-37(58)12-5-19(46)28(53)20(47)6-12)67-38(59)13-7-21(48)29(54)32-25(13)24(30(55)40(61)65-32)14(8-23(49)50)39(60)64-31/h1-7,14,22,24,30-31,33-34,41-48,51-55H,8-9H2,(H,49,50)/t14-,22-,24+,30+,31-,33+,34-,41+/m1/s1 |
| Smiles | C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@H]([C@H](C(=O)O3)CC(=O)O)[C@@H](C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phyllanthus Emblica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Terminalia Bellirica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Terminalia Chebula (Plant) Rel Props:Source_db:cmaup_ingredients