Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13859
- Core Entity Id
- 18573
- Source Entity Count
- 1
- Preferred Name
- Casimiroedine
- Name En
- Pubchem Id
- 5281818
- Smiles Canonical
- CN(CCC1=CN(C=N1)C2C(C(C(C(O2)CO)O)O)O)C(=O)C=CC3=CC=CC=C3
- Molecular Formula
- C21H27N3O6
- Molecular Weight
- 417.4620
- Inchikey
- CSFQQZOIHVWGMN-BBAXEOEJSA-N
- Inchi
- InChI=1S/C21H27N3O6/c1-23(17(26)8-7-14-5-3-2-4-6-14)10-9-15-11-24(13-22-15)21-20(29)19(28)18(27)16(12-25)30-21/h2-8,11,13,16,18-21,25,27-29H,9-10,12H2,1H3/b8-7+/t16-,18-,19+,20-,21-/m1/s1
- Isomeric Smiles
- CN(CCC1=CN(C=N1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)/C=C/C3=CC=CC=C3
- Cas Id
- Ob Score
- Mol Logp
- -0.4302
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.4500
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Casimiroedine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Casimiroedine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
casimiroedine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(E)-Casimiroedine
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-Casimiroedine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-N-methyl-3-phenyl-N-[2-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imidazol-4-yl]ethyl]prop-2-enamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-N-methyl-3-phenyl-N-[2-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imidazol-4-yl]ethyl]prop-2-enamide
Role
alias
Source
HERB_v2
Preferred
No
Name
577E0U1P0H
Role
alias
Source
itcmdb_public
Preferred
No
Name
577E0U1P0H
Role
alias
Source
HERB_v2
Preferred
No
Name
5853-02-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
5853-02-1
Role
alias
Source
HERB_v2
Preferred
No
Name
Casimiroedin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Casimiroedin
Role
alias
Source
HERB_v2
Preferred
No
Name
Cassimiroedine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cassimiroedine
Role
alias
Source
HERB_v2
Preferred
No
Name
Cinnamamide, N-(2-(1-beta-D-glucopyranosylimidazol-4-yl)ethyl)-N-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cinnamamide, N-(2-(1-beta-D-glucopyranosylimidazol-4-yl)ethyl)-N-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-140860
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-140860
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(E)-Casimiroedine(E)-N-methyl-3-phenyl-N-[2-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imidazol-4-yl]ethyl]prop-2-enamide577E0U1P0H5853-02-1CasimiroedinCassimiroedineCinnamamide, N-(2-(1-beta-D-glucopyranosylimidazol-4-yl)ethyl)-N-methyl-NSC-140860
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019862
Npass
NPC145729
Tcmid
3275
Pub Chem
5281818
Tcmbank
TCMBANKIN028108
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H27N3O6/c1-23(17(26)8-7-14-5-3-2-4-6-14)10-9-15-11-24(13-22-15)21-20(29)19(28)18(27)16(12-25)30-21/h2-8,11,13,16,18-21,25,27-29H,9-10,12H2,1H3/b8-7+/t16-,18-,19+,20-,21-/m1/s1
Mol Wt
417.4620000000001
Smiles
CN(CCC1=CN(C=N1)C2C(C(C(C(O2)CO)O)O)O)C(=O)C=CC3=CC=CC=C3
Mol Log P
-0.4301999999999995
In Ch Ikey
CSFQQZOIHVWGMN-BBAXEOEJSA-N
Num Hdonors
4
Drug Likeness
0.45
Num Hacceptors
8
Isomeric Smiles
CN(CCC1=CN(C=N1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)/C=C/C3=CC=CC=C3
Canonical Smiles
CN(CCC1=CN(C=N1)C2C(C(C(C(O2)CO)O)O)O)C(=O)C=CC3=CC=CC=C3
Herb Alias Names
(E)-CasimiroedineCasimiroedinCassimiroedine577E0U1P0H5853-02-1(E)-N-methyl-3-phenyl-N-[2-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imidazol-4-yl]ethyl]prop-2-enamideCinnamamide, N-(2-(1-beta-D-glucopyranosylimidazol-4-yl)ethyl)-N-methyl-NSC-140860NSC 140860
Molecular Weight
417.5 g/mol
Molecular Formula
C21H27N3O6
Molecular Formula
C21H27N3O6
Num Rotatable Bonds
7