Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14936
- Core Entity Id
- 19766
- Source Entity Count
- 1
- Preferred Name
- Cnidioside a
- Name En
- Pubchem Id
- 21592256
- Smiles Canonical
- C1=COC2=CC(=C(C=C21)CCC(=O)O)OC3C(C(C(C(O3)CO)O)O)O
- Molecular Formula
- C17H20O9
- Molecular Weight
- 368.3380
- Inchikey
- OHMWGMHIZWOKHV-USACIQFYSA-N
- Inchi
- InChI=1S/C17H20O9/c18-7-12-14(21)15(22)16(23)17(26-12)25-11-6-10-9(3-4-24-10)5-8(11)1-2-13(19)20/h3-6,12,14-18,21-23H,1-2,7H2,(H,19,20)/t12-,14-,15+,16-,17-/m1/s1
- Isomeric Smiles
- C1=COC2=CC(=C(C=C21)CCC(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.3713
- Num H Donors
- 5
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4600
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cnidioside A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Cnidioside A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cnidioside A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cnidioside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cnidioside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cnidioside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
分叉当归
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FEN CHA DANG GUI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Furcate Angelica*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
141896-53-9
Role
alias
Source
HERB_v2
Preferred
No
Name
141896-53-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]propanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]propanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
ACon1_001130
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACon1_001130
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040735863
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040735863
Role
alias
Source
HERB_v2
Preferred
No
Name
BRD-K17067387-001-01-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRD-K17067387-001-01-6
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:181362
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:181362
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxp0_000939
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxp0_000939
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00169648-02
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00169648-02
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL15397923
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL15397923
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
分叉当归FEN CHA DANG GUIFurcate Angelica*141896-53-93-[6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]propanoic acidACon1_001130AKOS040735863BRD-K17067387-001-01-6CHEBI:181362MEGxp0_000939NCGC00169648-02SCHEMBL15397923
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021179
Npass
NPC96699
Tcmid
3857
Sym Map
SMIT14722
Tcm Id
5558
Pub Chem
21592256
Tcmbank
TCMBANKIN041911
Etcm Ingredient
Cnidioside A
Itcmdb Generated
ITX-INGREDIENT-C21591328C77
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C17H20O9/c18-7-12-14(21)15(22)16(23)17(26-12)25-11-6-10-9(3-4-24-10)5-8(11)1-2-13(19)20/h3-6,12,14-18,21-23H,1-2,7H2,(H,19,20)/t12-,14-,15+,16-,17-/m1/s1
Mol Wt
368.338
Mol Log P
-0.3713000000000006
Version
v1,v2
In Ch Ikey
OHMWGMHIZWOKHV-USACIQFYSA-N
Suppress
0
Tcm Name
分叉当归
Tcm Name2
FEN CHA DANG GUI
Mol2 Path
/TCM_database/2007_3d_all/03857.mol2
Reference
1521, 3073, 4454
Num Hdonors
5
Tcm Name En
Furcate Angelica*
Drug Likeness
0.46
Num Hacceptors
8
Isomeric Smiles
C1=COC2=CC(=C(C=C21)CCC(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Canonical Smiles
C1=COC2=CC(=C(C=C21)CCC(=O)O)OC3C(C(C(C(O3)CO)O)O)O
Herb Alias Names
141896-53-93-[6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]propanoic acidMEGxp0_000939SCHEMBL15397923ACon1_001130CHEBI:181362AKOS040735863NCGC00169648-02BRD-K17067387-001-01-6
Molecular Weight
368.110
Molecular Weight
368.3 g/mol
Molecule Formula
C17H20O9
Molecular Formula
C17H20O9
Molecular Formula
C17H20O9
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.016
Quantitative Estimate Of Drug Likeness（Qed）
0.460