Hernandezine
From DrugPedia: A Wikipedia for Drug discovery
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[http://crdd.osdd.net/raghava/biadb/detail.php?id=2085 Link to BIAdb Database] | [http://crdd.osdd.net/raghava/biadb/detail.php?id=2085 Link to BIAdb Database] | ||
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Revision as of 11:01, 10 December 2009
| Hernandezine
| |
| Systematic (IUPAC) name | |
| N/A | |
| Identifiers | |
| CAS number | ? |
| ATC code | ? |
| PubChem | |
| Chemical data | |
| Formula | C39H44N2O7 |
| Mol. mass | 652.77586 |
| SMILES | & |
| Pharmacokinetic data | |
| Bioavailability | ? |
| Metabolism | ? |
| Half life | ? |
| Excretion | ? |
| Therapeutic considerations | |
| Pregnancy cat. |
? |
| Legal status | |
| Routes | ? |
Description
from Thalictrum glandulosissimum; structure given in first source; RN given refers to (1beta)-isomer; RN for cpd without isomeric designation not avail 3/91
General Properties
*Molecular Weight
652.77586
*Molecular Formula
C39H44N2O7
*IUPAC NAME
N/A
*Canonical Smiles
CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(CCN6C)C(=C(C(=C7O3)OC)OC)OC)OC)OC
*Isomeric Smiles
CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(CCN6C)C(=C(C(=C7O3)OC)OC)OC)OC)OC
*XLogP
5.3
*Topological Polar Surface Area
71.1
