| Drug Name |
PMID27376512-Compound-Table1Example11
|
| Drug Type |
Small molecular drug
|
| Structure |
|
 |
|
3D MOL
|
2D MOL
|
| #Ro5 Violations (Lipinski): 1 |
Molecular Weight (mw) |
467.4 |
|
| Logarithm of the Partition Coefficient (xlogp) |
3.5 |
| Rotatable Bond Count (rotbonds) |
6 |
| Hydrogen Bond Donor Count (hbonddonor) |
6 |
| Hydrogen Bond Acceptor Count (hbondacc) |
9 |
| Chemical Identifiers |
- Formula
- C24H21NO9
- IUPAC Name
2-[4,6-dimethoxy-3-(2,3,4-trihydroxyphenyl)indol-1-yl]-1-(2,3,4-trihydroxyphenyl)ethanone - Canonical SMILES
-
COC1=CC2=C(C(=C1)OC)C(=CN2CC(=O)C3=C(C(=C(C=C3)O)O)O)C4=C(C(=C(C=C4)O)O)O
- InChI
-
InChI=1S/C24H21NO9/c1-33-11-7-15-20(19(8-11)34-2)14(12-3-5-16(26)23(31)21(12)29)9-25(15)10-18(28)13-4-6-17(27)24(32)22(13)30/h3-9,26-27,29-32H,10H2,1-2H3
- InChIKey
-
GBDRNHMXDAEPNN-UHFFFAOYSA-N
|
| Cross-matching ID |
- PubChem CID
- 75201485
- TTD ID
- D04JIH
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