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COCONUT Compound
(~{Z})-(11-carboxy-4,4,6~{a},6~{b},8~{a},11,14~{b}-heptamethyl-14-oxo-2,3,4~{a},5,6,7,8,9,10,12,12~{a},14~{a}-dodecahydro-1~{H}-picen-3-yl)-[(3~{R},4~{R},5~{S},6~{S})-6-carboxy-5-[(2~{R},3~{R},4~{S},5~{S},6~{S})-6-carboxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-tetrahydropyran-2-ylidene]oxonium
CNP0586008.1 · [C42H61O16]+ · View on COCONUT ↗
2D Structure
Identifiers
| Name | (~{Z})-(11-carboxy-4,4,6~{a},6~{b},8~{a},11,14~{b}-heptamethyl-14-oxo-2,3,4~{a},5,6,7,8,9,10,12,12~{a},14~{a}-dodecahydro-1~{H}-picen-3-yl)-[(3~{R},4~{R},5~{S},6~{S})-6-carboxy-5-[(2~{R},3~{R},4~{S},5~{S},6~{S})-6-carboxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-tetrahydropyran-2-ylidene]oxonium |
|---|---|
| IUPAC Name | (~{Z})-(11-carboxy-4,4,6~{a},6~{b},8~{a},11,14~{b}-heptamethyl-14-oxo-2,3,4~{a},5,6,7,8,9,10,12,12~{a},14~{a}-dodecahydro-1~{H}-picen-3-yl)-[(3~{R},4~{R},5~{S},6~{S})-6-carboxy-5-[(2~{R},3~{R},4~{S},5~{S},6~{S})-6-carboxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-tetrahydropyran-2-ylidene]oxonium |
| COCONUT ID | CNP0586008.1 |
| InChIKey | PFOWZHHJGPFJOO-AXWGKNCXSA-O |
| InChI | InChI=1S/C42H60O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-34-27(48)25(46)28(30(58-34)33(51)52)56-35-26(47)23(44)24(45)29(57-35)32(49)50/h16,19,21-31,35,44-48H,8-15,17H2,1-7H3,(H2-,49,50,51,52,53,54)/p+1/t19?,21?,22?,23-,24-,25+,26+,27+,28-,29-,30-,31?,35+,38?,39?,40?,41?,42?/m0/s1 |
| SMILES | CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(/[O+]=C6\O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(C)(C)C5CCC43C)C2C1 |
Properties
| Molecular Formula | [C42H61O16]+ |
|---|---|
| Molecular Weight | 821.93 |
| Exact Mass | 821.39541 |
| Log P (ALogP) | 1.97 |
| TPSA | 269.11 |
| H-Bond Donors / Acceptors | 8 / 12 |
| Rotatable Bonds | 6 |
| Lipinski's Rule of 5 Violations | 3 |
| QED Drug-likeness | 0.14 |
| NP-likeness | 2.26 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Triterpenoids |
| NP Class | Oleanane triterpenoids |
| Chemical Superclass | Organic oxygen compounds |
| Chemical Class | Organooxygen compounds |
| Chemical Subclass | Carbohydrates and carbohydrate conjugates |
Reported in GR-MAPs Plants
| Glycyrrhiza glabra | as “Glycyrrhiza glabra” 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.