Punicacortein C
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL505828 | |
| PubChem: | 44567110 | |
| IUPAC: | (10R,11R)-10-[(14S,15R,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-9,13,25,32-tetraoxaheptacyclo[25.8.0.02,7.015,20.021,30.024,29.028,33]pentatriaconta-1(35),2,4,6,15,17,19,21,23,27,29,33-dodecaene-8,14,26,31-tetrone | |
| Standard InChI: | InChI=1S/C48H28O30/c49-8-1-5-12(27(56)24(8)53)15-20-18-19-21(47(71)76-39(18)36(65)31(15)60)16(32(61)37(66)40(19)75-46(20)70)13-6(2-9(50)25(54)28(13)57)44(68)74-38(11(52)4-73-43(5)67)42-41-34(63)23-22(48(72)77-41)17(30(59)35(64)33(23)62)14-7(45(69)78-42)3-10(51)26(55)29(14)58/h1-3,11,34,38,41-42,49-66H,4H2/t11-,34-,38-,41-,42-/m1/s1 | |
| Standard InChI Key: | FESAEKUFXJFTFG-SMFQJOPGSA-N | |
| SMILES: | O[C@@H]1COC(=O)c2cc(O)c(c(c2c2c(O)c(O)c3c4c2c(=O)oc2c(c(c(c5c(C(=O)O[C@H]1[C@H]1OC(=O)c6cc(O)c(c(c6c6c7C(=O)O[C@@H]1[C@H](O)c7c(O)c(c6O)O)O)O)cc(O)c(c5O)O)c(c(=O)o3)c42)O)O)O)O | |
Molecular propeties
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| AlogP: | -9.0724 | |
|---|---|---|
| Hydrogen bonds acceptors: | 30 | |
| Hydrogen bonds donors: | 18 | |
| Rotatable bonds: | 1 | |
| Number of rings: | 12 | |
| Molecular Weight: | 1084.07 | |
| Topological polar surface area: | 522 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.146 | |
| Number of carbons: | 48 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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