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
- 14383
- Core Entity Id
- 19154
- Source Entity Count
- 1
- Preferred Name
- Chrysosplenol e
- Name En
- Pubchem Id
- 5315857
- Smiles Canonical
- COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3O)OC)OC)O
- Molecular Formula
- C19H18O8
- Molecular Weight
- 374.3450
- Inchikey
- GNJVUACZJGJODM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H18O8/c1-23-9-5-12(21)16-15(6-9)27-18(19(26-4)17(16)22)10-7-13(24-2)14(25-3)8-11(10)20/h5-8,20-21H,1-4H3
- Isomeric Smiles
- COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3O)OC)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 2.9056
- Num H Donors
- 2
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.7020
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Chrysosplenol E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Chrysosplenol E
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Chrysosplenol e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Chrysosplenol e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
JING QIAN KU YE CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
23289-81-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
23289-81-8
Role
alias
Source
HERB_v2
Preferred
No
Name
5,2'-dihydroxy-3,7,4',5'-tetramethoxy flavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,2'-dihydroxy-3,7,4',5'-tetramethoxy flavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-2-(2-hydroxy-4,5-dimethoxyphenyl)-3,7-dimethoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-2-(2-hydroxy-4,5-dimethoxyphenyl)-3,7-dimethoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL483843
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL483843
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12112528
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12112528
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
JING QIAN KU YE CAO23289-81-85,2'-dihydroxy-3,7,4',5'-tetramethoxy flavone5-hydroxy-2-(2-hydroxy-4,5-dimethoxyphenyl)-3,7-dimethoxychromen-4-oneCHEMBL483843LMPK12112528
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020495
Npass
NPC246204
Tcmid
3625
Pub Chem
5315857
Tcmbank
TCMBANKIN039035
Etcm Ingredient
Chrysosplenol E
Itcmdb Generated
ITX-INGREDIENT-DDCD4567236F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H18O8/c1-23-9-5-12(21)16-15(6-9)27-18(19(26-4)17(16)22)10-7-13(24-2)14(25-3)8-11(10)20/h5-8,20-21H,1-4H3
Mol Wt
374.3450000000001
Mol Log P
2.905600000000002
In Ch Ikey
GNJVUACZJGJODM-UHFFFAOYSA-N
Tcm Name2
JING QIAN KU YE CAO
Mol2 Path
/TCM_database/2007_3d_all/03625.mol2
Reference
900
Num Hdonors
2
Drug Likeness
0.702
Num Hacceptors
8
Isomeric Smiles
COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3O)OC)OC)O
Canonical Smiles
COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3O)OC)OC)O
Herb Alias Names
CHEMBL483843LMPK121125285-hydroxy-2-(2-hydroxy-4,5-dimethoxyphenyl)-3,7-dimethoxychromen-4-one5,2'-dihydroxy-3,7,4',5'-tetramethoxy flavone23289-81-8
Molecular Weight
374.100
Molecular Weight
374.3 g/mol
Molecular Formula
C19H18O8
Molecular Formula
C19H18O8
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.284
Quantitative Estimate Of Drug Likeness（Qed）
0.702