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
- 18346
- Core Entity Id
- 23570
- Source Entity Count
- 1
- Preferred Name
- Erectquione c
- Name En
- Pubchem Id
- 5317158
- Smiles Canonical
- CC(C)C(=O)OC1=C(C(=O)C2=C(C1=O)OC3(CCC(C2C3)C(C)(C)O)C)CC=C(C)C
- Molecular Formula
- C25H34O6
- Molecular Weight
- 430.5410
- Inchikey
- JTTNQUCEWDQPMF-XOWTYJCDSA-N
- Inchi
- InChI=1S/C25H34O6/c1-13(2)8-9-15-19(26)18-16-12-25(7,11-10-17(16)24(5,6)29)31-22(18)20(27)21(15)30-23(28)14(3)4/h8,14,16-17,29H,9-12H2,1-7H3/t16-,17-,25+/m0/s1
- Isomeric Smiles
- CC(C)C(=O)OC1=C(C(=O)C2=C(C1=O)O[C@@]3(CC[C@@H]([C@@H]2C3)C(C)(C)O)C)CC=C(C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.1780
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4000
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Erectquione C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Erectquione C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Erectquione c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Erectquione c
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
((1S,9R,12S)-12-(2-hydroxypropan-2-yl)-9-methyl-4-(3-methylbut-2-enyl)-3,6-dioxo-8-oxatricyclo(7.3.1.02,7)trideca-2(7),4-dien-5-yl) 2-methylpropanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229112
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229112
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,9R,12S)-12-(2-Hydroxypropan-2-yl)-9-methyl-4-(3-methylbut-2-enyl)-3,6-dioxo-8-oxatricyclo[7.3.1.02,7]trideca-2(7),4-dien-5-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’swort((1S,9R,12S)-12-(2-hydroxypropan-2-yl)-9-methyl-4-(3-methylbut-2-enyl)-3,6-dioxo-8-oxatricyclo(7.3.1.02,7)trideca-2(7),4-dien-5-yl) 2-methylpropanoateCHEBI:229112[(1S,9R,12S)-12-(2-Hydroxypropan-2-yl)-9-methyl-4-(3-methylbut-2-enyl)-3,6-dioxo-8-oxatricyclo[7.3.1.02,7]trideca-2(7),4-dien-5-yl] 2-methylpropanoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025479
Tcmid
7224
Pub Chem
5317158
Tcmbank
TCMBANKIN049689
Etcm Ingredient
Erectquione C
Itcmdb Generated
ITX-INGREDIENT-DC967A9E65DB
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H34O6/c1-13(2)8-9-15-19(26)18-16-12-25(7,11-10-17(16)24(5,6)29)31-22(18)20(27)21(15)30-23(28)14(3)4/h8,14,16-17,29H,9-12H2,1-7H3/t16-,17-,25+/m0/s1
Mol Wt
430.5410000000002
Mol Log P
4.178000000000003
In Ch Ikey
JTTNQUCEWDQPMF-XOWTYJCDSA-N
Tcm Name
小连翘
Tcm Name2
XIAO LIAN QIAO
Mol2 Path
/TCM_database/2007_3d_all/07225.mol2
Reference
1990
Num Hdonors
1
Tcm Name En
Erect St.John’swort
Drug Likeness
0.4
Num Hacceptors
6
Isomeric Smiles
CC(C)C(=O)OC1=C(C(=O)C2=C(C1=O)O[C@@]3(CC[C@@H]([C@@H]2C3)C(C)(C)O)C)CC=C(C)C
Canonical Smiles
CC(C)C(=O)OC1=C(C(=O)C2=C(C1=O)OC3(CCC(C2C3)C(C)(C)O)C)CC=C(C)C
Herb Alias Names
[(1S,9R,12S)-12-(2-Hydroxypropan-2-yl)-9-methyl-4-(3-methylbut-2-enyl)-3,6-dioxo-8-oxatricyclo[7.3.1.02,7]trideca-2(7),4-dien-5-yl] 2-methylpropanoate((1S,9R,12S)-12-(2-hydroxypropan-2-yl)-9-methyl-4-(3-methylbut-2-enyl)-3,6-dioxo-8-oxatricyclo(7.3.1.02,7)trideca-2(7),4-dien-5-yl) 2-methylpropanoateCHEBI:229112
Molecular Weight
430.240
Molecular Weight
430.5 g/mol
Molecular Formula
C25H34O6
Molecular Formula
C25H34O6
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.076
Quantitative Estimate Of Drug Likeness（Qed）
0.267