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
- 18344
- Core Entity Id
- 23568
- Source Entity Count
- 1
- Preferred Name
- Erectquione a
- Name En
- Pubchem Id
- 636511
- Smiles Canonical
- CC(=CCCC(=CCC1=C(C(=O)C(=O)C(=C1O)CC=C(C)C)O)C)C
- Molecular Formula
- C21H28O4
- Molecular Weight
- 344.4510
- Inchikey
- OXDKRQBRJWYFPA-XNTDXEJSSA-N
- Inchi
- InChI=1S/C21H28O4/c1-13(2)7-6-8-15(5)10-12-17-18(22)16(11-9-14(3)4)19(23)21(25)20(17)24/h7,9-10,22,24H,6,8,11-12H2,1-5H3/b15-10+
- Isomeric Smiles
- CC(=CCC/C(=C/CC1=C(C(=O)C(=O)C(=C1O)CC=C(C)C)O)/C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.2015
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.3780
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Erectquione A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Erectquione A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Erectquione a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Erectquione a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
小连翘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIAO LIAN QIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Erect St.John’swort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-6-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-6-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
小连翘XIAO LIAN QIAOErect St.John’swort4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-6-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025477
Npass
NPC70957
Tcmid
7222
Pub Chem
636511
Tcmbank
TCMBANKIN041138
Etcm Ingredient
Erectquione A
Itcmdb Generated
ITX-INGREDIENT-FB1DFF40774E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H28O4/c1-13(2)7-6-8-15(5)10-12-17-18(22)16(11-9-14(3)4)19(23)21(25)20(17)24/h7,9-10,22,24H,6,8,11-12H2,1-5H3/b15-10+
Mol Wt
344.4510000000001
Mol Log P
5.201500000000005
In Ch Ikey
OXDKRQBRJWYFPA-XNTDXEJSSA-N
Tcm Name
小连翘
Tcm Name2
XIAO LIAN QIAO
Mol2 Path
/TCM_database/2007_3d_all/07223.mol2
Reference
1990
Num Hdonors
2
Tcm Name En
Erect St.John’swort
Drug Likeness
0.378
Num Hacceptors
4
Isomeric Smiles
CC(=CCC/C(=C/CC1=C(C(=O)C(=O)C(=C1O)CC=C(C)C)O)/C)C
Canonical Smiles
CC(=CCCC(=CCC1=C(C(=O)C(=O)C(=C1O)CC=C(C)C)O)C)C
Herb Alias Names
4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-6-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione4-((2E)-3,7-dimethylocta-2,6-dienyl)-3,5-dihydroxy-6-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione
Molecular Weight
344.200
Molecular Weight
344.4 g/mol
Molecular Formula
C21H28O4
Molecular Formula
C21H28O4
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.060
Quantitative Estimate Of Drug Likeness（Qed）
0.554