Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24525
- Core Entity Id
- 30449
- Source Entity Count
- 1
- Preferred Name
- Licoagroside f
- Name En
- Pubchem Id
- 42607722
- Smiles Canonical
- C1=CC(=CC=C1CC(C(=O)C2=C(C=C(C=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O)O
- Molecular Formula
- C21H24O10
- Molecular Weight
- 436.4130
- Inchikey
- GATJXNOZPSWBQU-XSWPGRQDSA-N
- Inchi
- InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15(7-10-1-3-11(23)4-2-10)17(26)13-6-5-12(24)8-14(13)25/h1-6,8,15-16,18-25,27-29H,7,9H2/t15?,16?,18-,19+,20?,21-/m1/s1
- Isomeric Smiles
- C1=CC(=CC=C1CC(C(=O)C2=C(C=C(C=C2)O)O)O[C@H]3C([C@H]([C@@H](C(O3)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.5861
- Num H Donors
- 7
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.2780
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Licoagroside F
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Licoagroside F
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Licoagroside f
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Licoagroside f
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
刺果甘草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CI GUO GAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pricklyfruit Licorice
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4,2',4',alpha-Tetrahydroxydihydrochalcone alpha-O-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,2',4',alpha-Tetrahydroxydihydrochalcone alpha-O-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12120569
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12120569
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
刺果甘草CI GUO GAN CAOPricklyfruit Licorice4,2',4',alpha-Tetrahydroxydihydrochalcone alpha-O-glucosideLMPK12120569
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033089
Npass
NPC257072
Tcmid
12756
Pub Chem
42607722
Tcmbank
TCMBANKIN048604
Etcm Ingredient
Licoagroside F
Itcmdb Generated
ITX-INGREDIENT-686E6DCD1EC6
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15(7-10-1-3-11(23)4-2-10)17(26)13-6-5-12(24)8-14(13)25/h1-6,8,15-16,18-25,27-29H,7,9H2/t15?,16?,18-,19+,20?,21-/m1/s1
Mol Wt
436.4130000000001
Mol Log P
-0.5861000000000007
In Ch Ikey
GATJXNOZPSWBQU-XSWPGRQDSA-N
Tcm Name
刺果甘草
Tcm Name2
CI GUO GAN CAO
Mol2 Path
/TCM_database/2007_3d_all/12762.mol2
Reference
1954
Num Hdonors
7
Tcm Name En
Pricklyfruit Licorice
Drug Likeness
0.278
Num Hacceptors
10
Isomeric Smiles
C1=CC(=CC=C1CC(C(=O)C2=C(C=C(C=C2)O)O)O[C@H]3C([C@H]([C@@H](C(O3)CO)O)O)O)O
Canonical Smiles
C1=CC(=CC=C1CC(C(=O)C2=C(C=C(C=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O)O
Herb Alias Names
4,2',4',alpha-Tetrahydroxydihydrochalcone alpha-O-glucosideLMPK12120569
Molecular Weight
436.140
Molecular Weight
436.4 g/mol
Molecular Formula
C21H24O10
Molecular Formula
C21H24O10
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.005
Quantitative Estimate Of Drug Likeness（Qed）
0.278