ITCMDBv1
IngredientID 38905

1,6-dihydroxy-5-methoxy-2-(methoxymethyl)-9,10-anthraquinone

C17H14O6

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Herb: 3Ingredient: 1Target: 12Links: 15
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
38905
Core Entity Id
68704
Source Entity Count
1
Preferred Name
1,6-dihydroxy-5-methoxy-2-(methoxymethyl)-9,10-anthraquinone
Name En
Pubchem Id
11674044
Smiles Canonical
COCC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3OC)O)O
Molecular Formula
C17H14O6
Molecular Weight
314.2930
Inchikey
KKHLOCIPXRSWKM-UHFFFAOYSA-N
Inchi
InChI=1S/C17H14O6/c1-22-7-8-3-4-9-12(14(8)19)15(20)10-5-6-11(18)17(23-2)13(10)16(9)21/h3-6,18-19H,7H2,1-2H3
Isomeric Smiles
COCC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3OC)O)O
Cas Id
Ob Score
104.5390
Mol Logp
2.0282
Num H Donors
2
Num H Acceptors
6
Num Rotatable Bonds
3
Drug Likeness
0.7680
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
1,6-Dihydroxy-5-Methoxy-2-(Methoxymethyl)-9,10-Anthraquinone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,6-dihydroxy-5-methoxy-2-(methoxymethyl)-9,10-anthraquinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,6-dihydroxy-5-methoxy-2-(methoxymethyl)-9,10-anthraquinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,6-dihydroxy-5-methoxy-2-(methoxymethyl)-9,10-anthraquinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,6-dihydroxy-5-methoxy-2-(methoxymethyl)-9,10-anthraquinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,6-DIHYDROXY-5-METHOXY-2-(METHOXYMETHYL)ANTHRACENE-9,10-DIONE
Role
alias
Source
HERB_v2
Preferred
No
Name
1,6-DIHYDROXY-5-METHOXY-2-(METHOXYMETHYL)ANTHRACENE-9,10-DIONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,6-dihydroxy-5-methoxy-2-(methoxymethyl)anthracene-9,10-dione
Role
alias
Source
TCMBank
Preferred
No
Name
877238-55-6
Role
alias
Source
HERB_v2
Preferred
No
Name
877238-55-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
9,10-Anthracenedione, 1,6-dihydroxy-5-methoxy-2-(methoxymethyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
9,10-Anthracenedione, 1,6-dihydroxy-5-methoxy-2-(methoxymethyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL445667
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL445667
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80470429
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80470429
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,15-dimethylmorindol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,3-dihydroxy-5,6-dime thoxy-2-methyl-9,10-anthraquinone
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

1,6-DIHYDROXY-5-METHOXY-2-(METHOXYMETHYL)ANTHRACENE-9,10-DIONE877238-55-69,10-Anthracenedione, 1,6-dihydroxy-5-methoxy-2-(methoxymethyl)-CHEMBL445667DTXSID804704295,15-dimethylmorindol1,3-dihydroxy-5,6-dime thoxy-2-methyl-9,10-anthraquinone

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN001872HBIN001191HBIN010953
Npass
NPC118427
Tcmid
58356375
Tcmsp
MOL009500
Sym Map
SMIT10622
Pub Chem
11674044
Tcmbank
TCMBANKIN001290TCMBANKIN017690TCMBANKIN061930
Etcm Ingredient
1,6-dihydroxy-5-methoxy-2-(methoxymethyl)-9,10-anthraquinone
Itcmdb Generated
ITX-INGREDIENT-DBC93C3C76D4ITX-INGREDIENT-48B9C8EBD42E

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C17H14O6/c1-22-7-8-3-4-9-12(14(8)19)15(20)10-5-6-11(18)17(23-2)13(10)16(9)21/h3-6,18-19H,7H2,1-2H3
Mol Wt
314.293
Smiles
COCC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3OC)O)O
Mol Log P
2.0282
Version
v1,v2
In Ch Ikey
KKHLOCIPXRSWKM-UHFFFAOYSA-N
Ob Score
104.539104.539399104.5393992
Suppress
0
Tcm Name
海巴戟
Tcm Name2
HAI BA JI
Mol2 Path
/TCM_database/2007_3d_all/06376.mol2
Reference
4542
Num Hdonors
2
Tcm Name En
Indianmulberry
Drug Likeness
0.768
Num Hacceptors
6
Isomeric Smiles
COCC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3OC)O)O
Molecule Weight
314.31
Canonical Smiles
COCC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3OC)O)O
Herb Alias Names
877238-55-61,6-DIHYDROXY-5-METHOXY-2-(METHOXYMETHYL)ANTHRACENE-9,10-DIONE9,10-Anthracenedione, 1,6-dihydroxy-5-methoxy-2-(methoxymethyl)-CHEMBL445667DTXSID80470429
Molecular Weight
314.080
Molecular Weight
314.29 g/mol
Molecular Formula
C17H14O6
Molecular Formula
C17H14O6
Molecular Formula
C17H14O6
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.299
Quantitative Estimate Of Drug Likeness（Qed）
0.768