Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32148
- Core Entity Id
- 38922
- Source Entity Count
- 1
- Preferred Name
- Rubiawallin c
- Name En
- Pubchem Id
- 2870897
- Smiles Canonical
- COC(=O)C1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)O
- Molecular Formula
- C16H10O5
- Molecular Weight
- 282.2510
- Inchikey
- BJKGQODYLJQOBA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H10O5/c1-21-16(20)11-7-6-10-12(15(11)19)14(18)9-5-3-2-4-8(9)13(10)17/h2-7,19H,1H3
- Isomeric Smiles
- COC(=O)C1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.9542
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6900
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rubiawallin C
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Rubiawallin C
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Rubiawallin C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Rubiawallin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rubiawallin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
rubiawallin c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-Hydroxy-9,10-dioxo-9,10-dihydro-anthracene-2-carboxylic acid methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Hydroxy-9,10-dioxo-9,10-dihydro-anthracene-2-carboxylic acid methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM70607
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM70607
Role
alias
Source
HERB_v2
Preferred
No
Name
CBMicro_009159
Role
alias
Source
itcmdb_public
Preferred
No
Name
CBMicro_009159
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1443601
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1443601
Role
alias
Source
HERB_v2
Preferred
No
Name
HMS2370J08
Role
alias
Source
itcmdb_public
Preferred
No
Name
HMS2370J08
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000026918
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000026918
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS001049125
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS001049125
Role
alias
Source
itcmdb_public
Preferred
No
Name
SMR000122894
Role
alias
Source
itcmdb_public
Preferred
No
Name
SMR000122894
Role
alias
Source
HERB_v2
Preferred
No
Name
cid_2870897
Role
alias
Source
HERB_v2
Preferred
No
Name
cid_2870897
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl 1-hydroxy-9,10-dioxoanthracene-2-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 1-hydroxy-9,10-dioxoanthracene-2-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Hydroxy-9,10-dioxo-9,10-dihydro-anthracene-2-carboxylic acid methyl esterBDBM70607CBMicro_009159CHEMBL1443601HMS2370J08MLS000026918MLS001049125SMR000122894cid_2870897methyl 1-hydroxy-9,10-dioxoanthracene-2-carboxylate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042576
Tcmid
19011
Sym Map
SMIT26563
Pub Chem
2870897
Tcmbank
TCMBANKIN042886
Etcm Ingredient
Rubiawallin C
Itcmdb Generated
ITX-INGREDIENT-149A943EF359ITX-INGREDIENT-DD2E34BBEA50
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C16H10O5/c1-21-16(20)11-7-6-10-12(15(11)19)14(18)9-5-3-2-4-8(9)13(10)17/h2-7,19H,1H3
Mol Wt
282.251
Smiles
COC(=O)C1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)O
Mol Log P
1.9542
Version
v2
In Ch Ikey
BJKGQODYLJQOBA-UHFFFAOYSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/19026.mol2
Reference
4369
Num Hdonors
1
Drug Likeness
0.69
Num Hacceptors
5
Isomeric Smiles
COC(=O)C1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)O
Canonical Smiles
COC(=O)C1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)O
Herb Alias Names
MLS000026918SMR0001228941-Hydroxy-9,10-dioxo-9,10-dihydro-anthracene-2-carboxylic acid methyl estermethyl 1-hydroxy-9,10-dioxoanthracene-2-carboxylateCBMicro_009159MLS001049125CHEMBL1443601BDBM70607cid_2870897HMS2370J08
Molecular Weight
282.050
Molecular Weight
282.25 g/mol
Molecular Formula
C16H10O5
Molecular Formula
C16H10O5
Molecular Formula
C16H10O5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.084
Quantitative Estimate Of Drug Likeness（Qed）
0.690