5,12-Dihydroxy-7,10-dimethoxy-8,9-bis[(R)-2-acetoxypropyl]-6,11-dihydroperylo[1,12-def]-1,3-dioxepin-6,11-dione
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL2047184 | |
| PubChem: | 66551242 | |
| IUPAC: | [(2R)-1-[21-[(2R)-2-acetyloxypropyl]-7,19-dihydroxy-6,20-dimethoxy-9,17-dioxo-12,14-dioxahexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,6,10,15,18(23),19,21-nonaen-5-yl]propan-2-yl] acetate | |
| Standard InChI: | InChI=1S/C33H30O12/c1-12(44-14(3)34)7-16-22-23-17(8-13(2)45-15(4)35)33(41-6)31(39)25-19(37)10-21-27(29(23)25)26-20(42-11-43-21)9-18(36)24(28(22)26)30(38)32(16)40-5/h9-10,12-13,36-37H,7-8,11H2,1-6H3/t12-,13-/m1/s1 | |
| Standard InChI Key: | AAWYBWDUDOICBF-CHWSQXEVSA-N | |
| SMILES: | COC1=C(C[C@H](OC(=O)C)C)c2c3C(=C(OC)C(=O)c4c3c3c5c2c(C1=O)c(O)cc5OCOc3cc4O)C[C@H](OC(=O)C)C | |
Molecular propeties
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| AlogP: | 4.04 | |
|---|---|---|
| Hydrogen bonds acceptors: | 12 | |
| Hydrogen bonds donors: | 2 | |
| Rotatable bonds: | 8 | |
| Number of rings: | 6 | |
| Molecular Weight: | 618.17 | |
| Topological polar surface area: | 164 | |
| Number of aromatic rings: | 5 | |
| Fsp3: | 0.333 | |
| Number of carbons: | 33 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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