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
- 31965
- Core Entity Id
- 38719
- Source Entity Count
- 1
- Preferred Name
- Robustaquinone c
- Name En
- Pubchem Id
- 25202864
- Smiles Canonical
- COC1=C(C(=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O)OC)O
- Molecular Formula
- C16H12O6
- Molecular Weight
- 300.2660
- Inchikey
- FSJQILFEYGANSZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12O6/c1-21-10-6-8-12(16(22-2)14(10)19)15(20)11-7(13(8)18)4-3-5-9(11)17/h3-6,17,19H,1-2H3
- Isomeric Smiles
- COC1=C(C(=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 1.8904
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7500
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Robustaquinone C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Robustaquinone c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Robustaquinone c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
robustaquinone c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,8-dihydroxy-1,3-dimethoxyanthracene-9,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
2,8-dihydroxy-1,3-dimethoxyanthracene-9,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,8-dihydroxy-1,3-dimethoxyanthraquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,8-dihydroxy-1,3-dimethoxyanthraquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
231290-67-8
Role
alias
Source
HERB_v2
Preferred
No
Name
231290-67-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL16226388
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL16226388
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,8-dihydroxy-1,3-dimethoxyanthracene-9,10-dione2,8-dihydroxy-1,3-dimethoxyanthraquinone231290-67-8SCHEMBL16226388
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042367
Tcmid
18856
Pub Chem
25202864
Tcmbank
TCMBANKIN046404
Etcm Ingredient
Robustaquinone C
Itcmdb Generated
ITX-INGREDIENT-8C534491C2E4
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H12O6/c1-21-10-6-8-12(16(22-2)14(10)19)15(20)11-7(13(8)18)4-3-5-9(11)17/h3-6,17,19H,1-2H3
Mol Wt
300.266
Smiles
COC1=C(C(=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O)OC)O
Mol Log P
1.8904
In Ch Ikey
FSJQILFEYGANSZ-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/18871.mol2
Reference
2276
Num Hdonors
2
Drug Likeness
0.75
Num Hacceptors
6
Isomeric Smiles
COC1=C(C(=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O)OC)O
Canonical Smiles
COC1=C(C(=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O)OC)O
Herb Alias Names
2,8-dihydroxy-1,3-dimethoxyanthraquinoneSCHEMBL162263882,8-dihydroxy-1,3-dimethoxyanthracene-9,10-dione231290-67-8
Molecular Weight
300.060
Molecular Weight
300.26 g/mol
Molecular Formula
C16H12O6
Molecular Formula
C16H12O6
Molecular Formula
C16H12O6
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.491
Quantitative Estimate Of Drug Likeness（Qed）
0.750