Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36436
- Core Entity Id
- 43693
- Source Entity Count
- 1
- Preferred Name
- Vicine
- Name En
- Pubchem Id
- 135413566
- Smiles Canonical
- C(C1C(C(C(C(O1)OC2=C(N=C(NC2=O)N)N)O)O)O)O
- Molecular Formula
- C10H16N4O7
- Molecular Weight
- 304.2590
- Inchikey
- KGNGTSCIQCLKEH-SYCVNHKBSA-N
- Inchi
- InChI=1S/C10H16N4O7/c11-7-6(8(19)14-10(12)13-7)21-9-5(18)4(17)3(16)2(1-15)20-9/h2-5,9,15-18H,1H2,(H5,11,12,13,14,19)/t2-,3-,4+,5-,9+/m1/s1
- Isomeric Smiles
- C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(N=C(NC2=O)N)N)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -3.8870
- Num H Donors
- 7
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.2900
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Vicine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Vicine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vicine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
vicine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
152-93-2
Role
alias
Source
HERB_v2
Preferred
No
Name
152-93-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6-Diamino-5-(beta-D-glucopyranosyloxy)-(1H)-pyrimidin-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6-Diamino-5-(beta-D-glucopyranosyloxy)-(1H)-pyrimidin-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
COL14PJW3X
Role
alias
Source
HERB_v2
Preferred
No
Name
COL14PJW3X
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 205-809-4
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 205-809-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-95092
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-95092
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-COL14PJW3X
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-COL14PJW3X
Role
alias
Source
itcmdb_public
Preferred
No
Name
VICINE [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
VICINE [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vicine (van)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vicine (van)
Role
alias
Source
HERB_v2
Preferred
No
Name
Vicioside
Role
alias
Source
HERB_v2
Preferred
No
Name
Vicioside
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
152-93-22,6-Diamino-5-(beta-D-glucopyranosyloxy)-(1H)-pyrimidin-4-oneCOL14PJW3XEINECS 205-809-4NSC-95092UNII-COL14PJW3XVICINE [MI]Vicine (van)Vicioside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047909
Tcmid
22450
Tcm Id
19524210
Pub Chem
135413566
Tcmbank
TCMBANKIN032645
Etcm Ingredient
Vicine
Itcmdb Generated
ITX-INGREDIENT-F969D456B23E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C10H16N4O7/c11-7-6(8(19)14-10(12)13-7)21-9-5(18)4(17)3(16)2(1-15)20-9/h2-5,9,15-18H,1H2,(H5,11,12,13,14,19)/t2-,3-,4+,5-,9+/m1/s1
Mol Wt
304.259
Smiles
C(C1C(C(C(C(O1)OC2=C(N=C(NC2=O)N)N)O)O)O)O
Mol Log P
-3.886999999999999
In Ch Ikey
KGNGTSCIQCLKEH-SYCVNHKBSA-N
Num Hdonors
7
Drug Likeness
0.29
Num Hacceptors
10
Isomeric Smiles
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(N=C(NC2=O)N)N)O)O)O)O
Canonical Smiles
C(C1C(C(C(C(O1)OC2=C(N=C(NC2=O)N)N)O)O)O)O
Herb Alias Names
152-93-2ViciosideUNII-COL14PJW3XCOL14PJW3XVicine (van)NSC-950922,6-Diamino-5-(beta-D-glucopyranosyloxy)-(1H)-pyrimidin-4-oneEINECS 205-809-4VICINE [MI]
Molecular Weight
306.120
Molecular Weight
304.26 g/mol
Molecular Formula
C10H18N4O7
Molecular Formula
C10H16N4O7
Molecular Formula
C10H16N4O7
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.003
Quantitative Estimate Of Drug Likeness（Qed）
0.265