Berberrubine
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL203135 | |
| PubChem: | 72704 | |
| IUPAC: | 17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-ol | |
| Standard InChI: | InChI=1S/C19H15NO4/c1-22-16-3-2-11-6-15-13-8-18-17(23-10-24-18)7-12(13)4-5-20(15)9-14(11)19(16)21/h2-3,6-9H,4-5,10H2,1H3/p+1 | |
| Standard InChI Key: | GLYPKDKODVRYGP-UHFFFAOYSA-O | |
| SMILES: | COC1=CC=c2c(C1=O)c[n+]1c(c2)c2cc3OCOc3cc2CC1 | |
Molecular propeties
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| AlogP: | 2.79 | |
|---|---|---|
| Hydrogen bonds acceptors: | 4 | |
| Hydrogen bonds donors: | 1 | |
| Rotatable bonds: | 1 | |
| Number of rings: | 5 | |
| Molecular Weight: | 322.11 | |
| Topological polar surface area: | 51.8 | |
| Number of aromatic rings: | 3 | |
| Fsp3: | 0.211 | |
| Number of carbons: | 19 | |