Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21151
- Core Entity Id
- 26696
- Source Entity Count
- 1
- Preferred Name
- Helicide
- Name En
- Pubchem Id
- 12896796
- Smiles Canonical
- C1=CC(=CC=C1C=O)OC2C(C(C(C(O2)CO)O)O)O
- Molecular Formula
- C13H16O7
- Molecular Weight
- 284.2640
- Inchikey
- OLZAGZCCJJBKNZ-SYLRKERUSA-N
- Inchi
- InChI=1S/C13H16O7/c14-5-7-1-3-8(4-2-7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-5,9-13,15-18H,6H2/t9-,10-,11-,12-,13-/m1/s1
- Isomeric Smiles
- C1=CC(=CC=C1C=O)O[C@H]2[C@@H]([C@@H]([C@@H]([C@H](O2)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.3222
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5070
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Helicide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Helicide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
helicide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-(((2S,3R,4R,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)benzaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(((2S,3R,4R,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)benzaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(BETA-D-ALLOPYRANOSYLOXY)-BENZALDEHYDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(BETA-D-ALLOPYRANOSYLOXY)-BENZALDEHYDE
Role
alias
Source
HERB_v2
Preferred
No
Name
4-FORMYLPHENYL B-D-ALLOPYRANOSIDE
Role
alias
Source
HERB_v2
Preferred
No
Name
4-FORMYLPHENYL B-D-ALLOPYRANOSIDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Formylphenyl beta-D-Allopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Formylphenyl beta-D-Allopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
80154-34-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
80154-34-3
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL201358
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL201358
Role
alias
Source
HERB_v2
Preferred
No
Name
Helicid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Helicid
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4-(((2S,3R,4R,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)benzaldehyde4-(BETA-D-ALLOPYRANOSYLOXY)-BENZALDEHYDE4-FORMYLPHENYL B-D-ALLOPYRANOSIDE4-Formylphenyl beta-D-Allopyranoside4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde80154-34-3CHEMBL201358Helicid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028948
Npass
NPC212729
Tcmid
9302
Pub Chem
12896796
Tcmbank
TCMBANKIN040634
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C13H16O7/c14-5-7-1-3-8(4-2-7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-5,9-13,15-18H,6H2/t9-,10-,11-,12-,13-/m1/s1
Mol Wt
284.264
Smiles
C1=CC(=CC=C1C=O)OC2C(C(C(C(O2)CO)O)O)O
Mol Log P
-1.3222
In Ch Ikey
OLZAGZCCJJBKNZ-SYLRKERUSA-N
Mol2 Path
/TCM_database/2007_3d_all/09303.mol2
Reference
660
Num Hdonors
4
Drug Likeness
0.507
Num Hacceptors
7
Isomeric Smiles
C1=CC(=CC=C1C=O)O[C@H]2[C@@H]([C@@H]([C@@H]([C@H](O2)CO)O)O)O
Canonical Smiles
C1=CC(=CC=C1C=O)OC2C(C(C(C(O2)CO)O)O)O
Herb Alias Names
Helicid80154-34-34-(((2S,3R,4R,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)benzaldehyde4-Formylphenyl beta-D-Allopyranoside4-FORMYLPHENYL B-D-ALLOPYRANOSIDE4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehydeCHEMBL2013584-(BETA-D-ALLOPYRANOSYLOXY)-BENZALDEHYDE4-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)benzaldehyde
Molecular Weight
284.26 g/mol
Molecular Formula
C13H16O7
Molecular Formula
C13H16O7
Num Rotatable Bonds
4