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
- 32147
- Core Entity Id
- 38921
- Source Entity Count
- 1
- Preferred Name
- Rubiawallin b
- Name En
- Pubchem Id
- 10945434
- Smiles Canonical
- CC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=C(C=C3)OC)O
- Molecular Formula
- C16H12O4
- Molecular Weight
- 268.2680
- Inchikey
- GKXGWTUBIPVNKR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12O4/c1-8-3-5-11-13(14(8)17)16(19)12-7-9(20-2)4-6-10(12)15(11)18/h3-7,17H,1-2H3
- Isomeric Smiles
- CC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=C(C=C3)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 2.4846
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7360
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rubiawallin B
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Rubiawallin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Rubiawallin B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Rubiawallin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Rubiawallin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rubiawallin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
广金茜草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GUANG JING QIAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Wallich Madder
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
SCHEMBL16226807
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL16226807
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
广金茜草GUANG JING QIAN CAOWallich MadderSCHEMBL16226807
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042575
Npass
NPC85122
Tcmid
19010
Sym Map
SMIT26562
Pub Chem
10945434
Tcmbank
TCMBANKIN036920
Etcm Ingredient
Rubiawallin B
Itcmdb Generated
ITX-INGREDIENT-675D8F4A8CDDITX-INGREDIENT-78B2DE707D01
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C16H12O4/c1-8-3-5-11-13(14(8)17)16(19)12-7-9(20-2)4-6-10(12)15(11)18/h3-7,17H,1-2H3
Mol Wt
268.268
Mol Log P
2.484620000000001
Version
v2
In Ch Ikey
GKXGWTUBIPVNKR-UHFFFAOYSA-N
Suppress
0
Tcm Name
广金茜草
Tcm Name2
GUANG JING QIAN CAO
Mol2 Path
/TCM_database/2007_3d_all/19025.mol2
Reference
4369
Num Hdonors
1
Tcm Name En
Wallich Madder
Drug Likeness
0.736
Num Hacceptors
4
Isomeric Smiles
CC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=C(C=C3)OC)O
Canonical Smiles
CC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=C(C=C3)OC)O
Herb Alias Names
SCHEMBL16226807
Molecular Weight
268.070
Molecular Weight
268.26 g/mol
Molecular Formula
C16H12O4
Molecular Formula
C16H12O4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.893
Quantitative Estimate Of Drug Likeness（Qed）
0.736