CID 72284
PubChem CID: 72284
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| Compound Synonyms | Chebulinic acid, 18942-26-2, NSC69862, CHEBI:3584, AC-31408, DA-62261, FC138782, 2-[(4R,5S,7R,8R,11S,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 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 447.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCCC3C(C)CC4C(CC(C)C5CCCCC5)CC(CCC(C)C5CCCCC5)C(CC(C)CC(C1)C23)C4CC(C)C1CCCCC1 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | OC=O)C[C@@H]C=O)O[C@@H][C@@H]COC=O)cccO)ccc6)O))O))))))))O[C@H][C@@H][C@H]6OC=O)cccO)ccc6)O))O))))))))OC=O)cc[C@H]%13[C@H]O)C=O)Oc6ccc%10)O))O))))))))))))OC=O)cccO)ccc6)O))O |
| Heavy Atom Count | 68.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC1CC2CC(O)OC3C(COC(O)C4CCCCC4)OC(OC(O)C4CCCCC4)C(OC(O)C4CCCC(O1)C24)C3OC(O)C1CCCCC1 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1880.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 2-[(4R,5S,7R,8R,11S,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 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C41H32O27 |
| Scaffold Graph Node Bond Level | O=C1CC2CC(=O)OC3C(COC(=O)c4ccccc4)OC(OC(=O)c4ccccc4)C(OC(=O)c4cccc(c42)O1)C3OC(=O)c1ccccc1 |
| Inchi Key | YGVHOSGNOYKRIH-FJPMMHPYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | chebulinic acid, chebulinic-acid |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)O, CC(=O)OC, CO, cC(=O)OC, cC(=O)O[C@@H](C)OC, cO, cOC(C)=O |
| Compound Name | CID 72284 |
| Exact Mass | 956.113 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 956.113 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 956.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| 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-/m0/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 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
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