BIAdb Ukrain 3457
From DrugPedia: A Wikipedia for Drug discovery
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[http://crdd.osdd.net/raghava/biadb/detail.php?id=3457 Link to BIAdb Database] | [http://crdd.osdd.net/raghava/biadb/detail.php?id=3457 Link to BIAdb Database] | ||
| + | [[Category:BIAdb]] | ||
Current revision
| BIAdb Ukrain 3457
| |
| Systematic (IUPAC) name | |
| N/A | |
| Identifiers | |
| CAS number | ? |
| ATC code | ? |
| PubChem | |
| Chemical data | |
| Formula | C66H75N6O18PS |
| Mol. mass | 1303.369861 |
| SMILES | & |
| Pharmacokinetic data | |
| Bioavailability | ? |
| Metabolism | ? |
| Half life | ? |
| Excretion | ? |
| Therapeutic considerations | |
| Pregnancy cat. |
? |
| Legal status | |
| Routes | ? |
Contents |
[edit] Description
[edit] Source
Chelidonium majus
[edit] Function
Anticancer
[edit] General Properties
*Molecular Weight
1303.369861
*Exact Mass
1302.459617
*Molecular Formula
C66H75N6O18PS
*IUPAC NAME
N/A
*Canonical Smiles
C[N+]1(CC2=C(C=CC3=C2OCO3)C4C1C5=CC6=C(C=C5CC4O)OCO6)CCNP(=S)(NCC[N+]7(CC8=C(C=CC9=C8OCO9)C1C7C2=CC3=C(C=C2CC1O)OCO3)C)NCC[N+]1(CC2=C(C=CC3=C2OCO3)C2C1C1=CC3=C(C=C1CC2O)OCO3)C.[OH-].[OH-].[OH-]
*Isomeric Smiles
C[N+]1(CC2=C(C=CC3=C2OCO3)[C@@H]4[C@H]1C5=CC6=C(C=C5C[C@@H]4O)OCO6)CCNP(=S)(NCC[N+]7(CC8=C(C=CC9=C8OCO9)[C@@H]1[C@H]7C2=CC3=C(C=C2C[C@@H]1O)OCO3)C)NCC[N+]1(CC2=C(C=CC3=C2OCO3)[C@@H]2[C@H]1C1=CC3=C(C=C1C[C@@H]2O)OCO3)C.[OH-].[OH-].[OH-]
*XLogP
N/A
*Hydrogen bond donor
9
*Hydrogen bond acceptor
21
*Rotational Bond Count
12
*Topological Polar Surface Area
211
