Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23991
- Core Entity Id
- 29851
- Source Entity Count
- 1
- Preferred Name
- Kushenquinone a
- Name En
- Pubchem Id
- 5318903
- Smiles Canonical
- CC(=CCC(CC1=C(C(=O)C(=CC1=O)OC)O)C(=C)C)C
- Molecular Formula
- C17H22O4
- Molecular Weight
- 290.3590
- Inchikey
- XVWGVTVQZLVSRE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H22O4/c1-10(2)6-7-12(11(3)4)8-13-14(18)9-15(21-5)17(20)16(13)19/h6,9,12,19H,3,7-8H2,1-2,4-5H3
- Isomeric Smiles
- CC(=CCC(CC1=C(C(=O)C(=CC1=O)OC)O)C(=C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.4193
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.6010
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Kushenquinone A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Kushenquinone A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Kushenquinone a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kushenquinone a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
kushenquinone a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-hydroxy-5-methoxy-2-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)cyclohexa-2,5-diene-1,4-dione
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSXFS
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-hydroxy-5-methoxy-2-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)cyclohexa-2,5-diene-1,4-dioneAC1NSXFS
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032402
Npass
NPC191736
Tcmid
12367
Sym Map
SMIT16227
Pub Chem
5318903
Tcmbank
TCMBANKIN032722
Etcm Ingredient
Kushenquinone A
Itcmdb Generated
ITX-INGREDIENT-6EBAB9604B32
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C17H22O4/c1-10(2)6-7-12(11(3)4)8-13-14(18)9-15(21-5)17(20)16(13)19/h6,9,12,19H,3,7-8H2,1-2,4-5H3
Mol Wt
290.359
Smiles
CC(=CCC(CC1=C(C(=O)C(=CC1=O)OC)O)C(=C)C)C
Mol Log P
3.419300000000002
Version
v1,v2
In Ch Ikey
XVWGVTVQZLVSRE-UHFFFAOYSA-N
Suppress
0
Num Hdonors
1
Drug Likeness
0.601
Num Hacceptors
4
Isomeric Smiles
CC(=CCC(CC1=C(C(=O)C(=CC1=O)OC)O)C(=C)C)C
Canonical Smiles
CC(=CCC(CC1=C(C(=O)C(=CC1=O)OC)O)C(=C)C)C
Molecular Weight
302.150
Molecule Formula
C17H22O4
Molecular Formula
C18H22O4
Molecular Formula
C17H22O4
Molecular Formula
C17H22O4
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.661
Quantitative Estimate Of Drug Likeness（Qed）
0.433