BIAdb Thiodemecolcine 3428
From DrugPedia: A Wikipedia for Drug discovery
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[http://crdd.osdd.net/raghava/biadb/detail.php?id=3428 Link to BIAdb Database] | [http://crdd.osdd.net/raghava/biadb/detail.php?id=3428 Link to BIAdb Database] | ||
| + | [[Category:BIAdb]] | ||
Current revision
| BIAdb Thiodemecolcine 3428
| |
| Systematic (IUPAC) name | |
| (7S)-1,2,3-trimethoxy-7-methylamino-10-methylsulfanyl-6,7-dihydro-5H-benzo[g]heptalen-9-one | |
| Identifiers | |
| CAS number | ? |
| ATC code | ? |
| PubChem | |
| Chemical data | |
| Formula | C21H25NO4S |
| Mol. mass | 387.4925 |
| SMILES | & |
| Pharmacokinetic data | |
| Bioavailability | ? |
| Metabolism | ? |
| Half life | ? |
| Excretion | ? |
| Therapeutic considerations | |
| Pregnancy cat. |
? |
| Legal status | |
| Routes | ? |
Contents |
[edit] Description
[edit] Source
N/A
[edit] Function
Unknown
[edit] General Properties
*Molecular Weight
387.4925
*Exact Mass
387.150429
*Molecular Formula
C21H25NO4S
*IUPAC NAME
(7S)-1,2,3-trimethoxy-7-methylamino-10-methylsulfanyl-6,7-dihydro-5H-benzo[g]heptalen-9-one
*Canonical Smiles
CNC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)OC
*Isomeric Smiles
CN[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)OC
*XLogP
1.9
*Hydrogen bond donor
1
*Hydrogen bond acceptor
5
*Rotational Bond Count
5
*Topological Polar Surface Area
56.8
