Mallotinic Acid
Representations & DB's id
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| ChEBI: | CHEBI:81154 | |
|---|---|---|
| ChEMBL: | CHEMBL448796 | |
| PubChem: | 10056140 | |
| IUPAC: | 2-[[(1S,19R,21S,22R,23R)-7,8,11,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-6-yl]oxy]-3,4,5-trihydroxybenzoic acid | |
| Standard InChI: | InChI=1S/C34H26O23/c35-11-1-7(2-12(36)19(11)39)31(50)57-34-27(47)29-23(43)16(55-34)6-53-32(51)8-3-13(37)20(40)24(44)17(8)18-9(33(52)56-29)5-15(22(42)25(18)45)54-28-10(30(48)49)4-14(38)21(41)26(28)46/h1-5,16,23,27,29,34-47H,6H2,(H,48,49)/t16-,23-,27-,29+,34+/m1/s1 | |
| Standard InChI Key: | AJIFASHLGBHDDS-GEFDNOIESA-N | |
| SMILES: | O[C@@H]1[C@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@@H]1[C@H]([C@@H](O2)OC(=O)c1cc(O)c(c(c1)O)O)O)cc(Oc1c(cc(c(c1O)O)O)C(=O)O)c(c3O)O)O)O | |
Molecular propeties
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| AlogP: | 0.61 | |
|---|---|---|
| Hydrogen bonds acceptors: | 22 | |
| Hydrogen bonds donors: | 14 | |
| Rotatable bonds: | 5 | |
| Number of rings: | 6 | |
| Molecular Weight: | 802.09 | |
| Topological polar surface area: | 398 | |
| Number of aromatic rings: | 4 | |
| Fsp3: | 0.176 | |
| Number of carbons: | 34 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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