2-Methoxycarbonyl-6-oxo-3-[2,3,4-trihydroxy-6-[4-hydroxy-6-(hydroxymethyl)-2-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl]oxycarbonylphenyl]oxane-4-carboxylic acid
PubChem CID: 5318051
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 314.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCCCC2C(C)CC2CCCCC2CC(C)C2CCCCC2)CC1 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | OCCCCO)CCO6)OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6CCCC=O)OC6C=O)OC)))))))C=O)O)))))O))O |
| Heavy Atom Count | 47.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC1CCC(C2CCCCC2C(O)OC2CCCOC2OC(O)C2CCCCC2)CO1 |
| Classyfire Subclass | Pentacarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methoxycarbonyl-6-oxo-3-[2,3,4-trihydroxy-6-[4-hydroxy-6-(hydroxymethyl)-2-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl]oxycarbonylphenyl]oxane-4-carboxylic acid |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -0.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H28O19 |
| Scaffold Graph Node Bond Level | O=C1CCC(c2ccccc2C(=O)OC2CCCOC2OC(=O)c2ccccc2)CO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JJQWPDOBJQPJCS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3928571428571428 |
| Logs | -2.13 |
| Rotatable Bond Count | 11.0 |
| Logd | -0.258 |
| Synonyms | amlaic-acid |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CO, COC(C)=O, cC(=O)OC, cC(=O)OC(C)OC, cO |
| Compound Name | 2-Methoxycarbonyl-6-oxo-3-[2,3,4-trihydroxy-6-[4-hydroxy-6-(hydroxymethyl)-2-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl]oxycarbonylphenyl]oxane-4-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 668.122 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 668.122 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 668.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -3.0130167702127686 |
| Inchi | InChI=1S/C28H28O19/c1-43-27(42)23-18(10(24(38)39)6-16(34)45-23)17-11(5-14(32)20(36)21(17)37)26(41)46-22-15(33)4-9(7-29)44-28(22)47-25(40)8-2-12(30)19(35)13(31)3-8/h2-3,5,9-10,15,18,22-23,28-33,35-37H,4,6-7H2,1H3,(H,38,39) |
| Smiles | COC(=O)C1C(C(CC(=O)O1)C(=O)O)C2=C(C(=C(C=C2C(=O)OC3C(CC(OC3OC(=O)C4=CC(=C(C(=C4)O)O)O)CO)O)O)O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Phyllanthus Emblica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all