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
- 31963
- Core Entity Id
- 38717
- Source Entity Count
- 1
- Preferred Name
- Robustaquinone a
- Name En
- Pubchem Id
- 25200504
- Smiles Canonical
- CC1=CC(=C2C(=C1[O-])C(=O)C3=C(C(=C(C=C3C2=O)OC)O)OC)O
- Molecular Formula
- C17H13O7-
- Molecular Weight
- 329.2840
- Inchikey
- BHXGNEJDWATDFR-UHFFFAOYSA-M
- Inchi
- InChI=1S/C17H14O7/c1-6-4-8(18)11-12(13(6)19)16(22)10-7(14(11)20)5-9(23-2)15(21)17(10)24-3/h4-5,18-19,21H,1-3H3/p-1
- Isomeric Smiles
- CC1=CC(=C2C(=C1[O-])C(=O)C3=C(C(=C(C=C3C2=O)OC)O)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 1.2724
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7270
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Robustaquinone A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Robustaquinone A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Robustaquinone a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Robustaquinone a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
粗壮金鸡纳
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CU ZHUANG JIN JI NA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Robust Cinchona*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,4,7-trihydroxy-6,8-dimethoxy-2-methylanthraquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4,7-trihydroxy-6,8-dimethoxy-2-methylanthraquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
4,7-dihydroxy-6,8-dimethoxy-2-methyl-9,10-dioxoanthracen-1-olate
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,7-dihydroxy-6,8-dimethoxy-2-methyl-9,10-dioxoanthracen-1-olate
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:192449
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:192449
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
粗壮金鸡纳CU ZHUANG JIN JI NARobust Cinchona*1,4,7-trihydroxy-6,8-dimethoxy-2-methylanthraquinone4,7-dihydroxy-6,8-dimethoxy-2-methyl-9,10-dioxoanthracen-1-olateCHEBI:192449
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042365
Tcmid
18854
Pub Chem
2520050425200505
Tcmbank
TCMBANKIN050155
Etcm Ingredient
Robustaquinone A
Itcmdb Generated
ITX-INGREDIENT-F0AEDFF6A8AF
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H14O7/c1-6-4-8(18)11-12(13(6)19)16(22)10-7(14(11)20)5-9(23-2)15(21)17(10)24-3/h4-5,18-19,21H,1-3H3/p-1
Mol Wt
329.284
Mol Log P
1.272419999999999
In Ch Ikey
BHXGNEJDWATDFR-UHFFFAOYSA-M
Tcm Name
粗壮金鸡纳
Tcm Name2
CU ZHUANG JIN JI NA
Mol2 Path
/TCM_database/2007_3d_all/18869.mol2
Reference
2276
Num Hdonors
2
Tcm Name En
Robust Cinchona*
Drug Likeness
0.727
Num Hacceptors
7
Isomeric Smiles
CC1=CC(=C2C(=C1[O-])C(=O)C3=C(C(=C(C=C3C2=O)OC)O)OC)O
Canonical Smiles
CC1=CC(=C2C(=C1[O-])C(=O)C3=C(C(=C(C=C3C2=O)OC)O)OC)O
Herb Alias Names
1,4,7-trihydroxy-6,8-dimethoxy-2-methylanthraquinoneCHEBI:1924494,7-dihydroxy-6,8-dimethoxy-2-methyl-9,10-dioxoanthracen-1-olate
Molecular Weight
330.070
Molecular Weight
330.29 g/mol
Molecular Formula
C17H14O7
Molecular Formula
C17H13O7-
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.886
Quantitative Estimate Of Drug Likeness（Qed）
0.724