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
- 18345
- Core Entity Id
- 23569
- Source Entity Count
- 1
- Preferred Name
- Erectquione b
- Name En
- Pubchem Id
- 5317014
- Smiles Canonical
- CC(C)C(=O)OC1=C(C(=O)C(=C(C1=O)OC(=O)C(C)C)CC=C(C)CCC=C(C)C)CC=C(C)C
- Molecular Formula
- C29H40O6
- Molecular Weight
- 484.6330
- Inchikey
- LLCTZEXRKYOVJM-KGENOOAVSA-N
- Inchi
- InChI=1S/C29H40O6/c1-17(2)11-10-12-21(9)14-16-23-24(30)22(15-13-18(3)4)26(34-28(32)19(5)6)25(31)27(23)35-29(33)20(7)8/h11,13-14,19-20H,10,12,15-16H2,1-9H3/b21-14+
- Isomeric Smiles
- CC(C)C(=O)OC1=C(C(=O)C(=C(C1=O)OC(=O)C(C)C)C/C=C(\C)/CCC=C(C)C)CC=C(C)C
- Cas Id
- Ob Score
- Mol Logp
- 6.4839
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.1890
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Erectquione B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Erectquione B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Erectquione b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Erectquione b
Role
preferred
Source
itcmdb_public
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
CHEBI:229108
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229108
Role
alias
Source
HERB_v2
Preferred
No
Name
Eerectquione B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Eerectquione B
Role
alias
Source
HERB_v2
Preferred
No
Name
[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-(3-methylbut-2-enyl)-5-(2-methylpropanoyloxy)-3,6-dioxocyclohexa-1,4-dien-1-yl] 2-methylpropanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-(3-methylbut-2-enyl)-5-(2-methylpropanoyloxy)-3,6-dioxocyclohexa-1,4-dien-1-yl] 2-methylpropanoate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
小连翘XIAO LIAN QIAOErect St.John’swortCHEBI:229108Eerectquione B[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-(3-methylbut-2-enyl)-5-(2-methylpropanoyloxy)-3,6-dioxocyclohexa-1,4-dien-1-yl] 2-methylpropanoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025478
Npass
NPC168494
Tcmid
7223
Pub Chem
5317014
Tcmbank
TCMBANKIN047318
Etcm Ingredient
Erectquione B
Itcmdb Generated
ITX-INGREDIENT-A111C801247B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H40O6/c1-17(2)11-10-12-21(9)14-16-23-24(30)22(15-13-18(3)4)26(34-28(32)19(5)6)25(31)27(23)35-29(33)20(7)8/h11,13-14,19-20H,10,12,15-16H2,1-9H3/b21-14+
Mol Wt
484.6330000000004
Mol Log P
6.483900000000007
In Ch Ikey
LLCTZEXRKYOVJM-KGENOOAVSA-N
Tcm Name
小连翘
Tcm Name2
XIAO LIAN QIAO
Mol2 Path
/TCM_database/2007_3d_all/07224.mol2
Reference
1990
Num Hdonors
0
Tcm Name En
Erect St.John’swort
Drug Likeness
0.189
Num Hacceptors
6
Isomeric Smiles
CC(C)C(=O)OC1=C(C(=O)C(=C(C1=O)OC(=O)C(C)C)C/C=C(\C)/CCC=C(C)C)CC=C(C)C
Canonical Smiles
CC(C)C(=O)OC1=C(C(=O)C(=C(C1=O)OC(=O)C(C)C)CC=C(C)CCC=C(C)C)CC=C(C)C
Herb Alias Names
[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-(3-methylbut-2-enyl)-5-(2-methylpropanoyloxy)-3,6-dioxocyclohexa-1,4-dien-1-yl] 2-methylpropanoateEerectquione BCHEBI:229108
Molecular Weight
484.280
Molecular Weight
484.6 g/mol
Molecular Formula
C29H40O6
Molecular Formula
C29H40O6
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.032
Quantitative Estimate Of Drug Likeness（Qed）
0.120