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COCONUT Compound
2-[(5~{S},7~{R},25~{S},29~{S},30~{S},31~{S})-13,14,15,18,19,20,31,35,36-nonahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0^{4,25}.0^{7,26}.0^{11,16}.0^{17,22}.0^{34,38}]octatriaconta-1(37),11(16),12,14,17,19,21,34(38),35-nonaen-29-yl]acetic acid
CNP0166591.6 · C41H30O27 · View on COCONUT ↗
2D Structure
Identifiers
| Name | 2-[(5~{S},7~{R},25~{S},29~{S},30~{S},31~{S})-13,14,15,18,19,20,31,35,36-nonahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0^{4,25}.0^{7,26}.0^{11,16}.0^{17,22}.0^{34,38}]octatriaconta-1(37),11(16),12,14,17,19,21,34(38),35-nonaen-29-yl]acetic acid |
|---|---|
| IUPAC Name | 2-[(5~{S},7~{R},25~{S},29~{S},30~{S},31~{S})-13,14,15,18,19,20,31,35,36-nonahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0^{4,25}.0^{7,26}.0^{11,16}.0^{17,22}.0^{34,38}]octatriaconta-1(37),11(16),12,14,17,19,21,34(38),35-nonaen-29-yl]acetic acid |
| COCONUT ID | CNP0166591.6 |
| InChIKey | HGJXAVROWQLCTP-HSFSUQQHSA-N |
| InChI | InChI=1S/C41H30O27/c42-13-1-8(2-14(43)24(13)49)35(56)68-41-34-33-31(64-39(60)12(6-19(47)48)22-23-11(38(59)67-34)5-17(46)27(52)32(23)65-40(61)30(22)55)18(63-41)7-62-36(57)9-3-15(44)25(50)28(53)20(9)21-10(37(58)66-33)4-16(45)26(51)29(21)54/h1-5,12,18,22,30-31,33-34,41-46,49-55H,6-7H2,(H,47,48)/t12-,18+,22-,30-,31?,33-,34?,41-/m0/s1 |
| SMILES | O=C(O)C[C@@H]1C(=O)OC2[C@@H]3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC[C@H]2O[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)C3OC(=O)C2=CC(O)=C(O)C3=C2[C@H]1[C@H](O)C(=O)O3 |
Properties
| Molecular Formula | C41H30O27 |
|---|---|
| Molecular Weight | 954.66 |
| Exact Mass | 954.09745 |
| Log P (ALogP) | 0.00 |
| TPSA | 447.09 |
| H-Bond Donors / Acceptors | 13 / 26 |
| Rotatable Bonds | 4 |
| Lipinski's Rule of 5 Violations | 3 |
| QED Drug-likeness | 0.06 |
| NP-likeness | 1.49 |
Classification
| NP Pathway | Shikimates and Phenylpropanoids |
|---|---|
| NP Superclass | Phenolic acids (C6-C1) |
| NP Class | Gallotannins |
| Chemical Superclass | Phenylpropanoids and polyketides |
| Chemical Class | Tannins |
| Chemical Subclass | Hydrolyzable tannins |
Reported in GR-MAPs Plants
| Terminalia chebula | as “Terminalia chebula” in COCONUT |
|---|---|
| Terminalia bellirica | as “Terminalia bellirica” in COCONUT |
| Emblica officinalis | as “Phyllanthus emblica” in COCONUT |
Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.