ITCMDBv1
IngredientID 38725

1,5-dihydroxy-3-methylanthraquinone

C15H10O4

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Herb: 7Ingredient: 1Target: 4Links: 15
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
38725
Core Entity Id
67344
Source Entity Count
1
Preferred Name
1,5-dihydroxy-3-methylanthraquinone
Name En
Pubchem Id
5316800
Smiles Canonical
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C(=CC=C3)O
Molecular Formula
C15H10O4
Molecular Weight
254.2410
Inchikey
IYNJGYCVIYBFBS-UHFFFAOYSA-N
Inchi
InChI=1S/C15H10O4/c1-7-5-9-13(11(17)6-7)14(18)8-3-2-4-10(16)12(8)15(9)19/h2-6,16-17H,1H3
Isomeric Smiles
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C(=CC=C3)O
Cas Id
21891-63-4
Ob Score
18.9247
Mol Logp
2.1816
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
0
Drug Likeness
0.6440
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
1,5-Dihydroxy-3-Methylanthraquinone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1,5-Dihydroxy-3-Methylanthraquinone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,5-Dihydroxy-3-methylanthraquinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,5-Dihydroxy-3-methylanthraquinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,5-dihydroxy-3-methylanthraquinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,5-dihydroxy-3-methylanthraquinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
东方洋地黄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DONG FANG YANG DI HUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Oriental Foxglove*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,5-Dihydroxy-3-methylanthrachinon
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,5-Dihydroxy-3-methylanthrachinon
Role
alias
Source
HERB_v2
Preferred
No
Name
1,5-dihydroxy-3-methyl-9,10-anthraquinone
Role
alias
Source
TCMBank
Preferred
No
Name
1,5-dihydroxy-3-methyl-anthracene-9,10-dione
Role
alias
Source
TCMBank
Preferred
No
Name
1,5-dihydroxy-3-methylanthracene-9,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
1,5-dihydroxy-3-methylanthracene-9,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,5-dihydroxy-3-methylanthraquinone
Role
alias
Source
TCMBank
Preferred
No
Name
21891-63-4
Role
alias
Source
HERB_v2
Preferred
No
Name
21891-63-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID00366557
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID00366557
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70415708
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70415708
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL19461856
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL19461856
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

东方洋地黄DONG FANG YANG DI HUANGOriental Foxglove*1,5-Dihydroxy-3-methylanthrachinon1,5-dihydroxy-3-methyl-9,10-anthraquinone1,5-dihydroxy-3-methyl-anthracene-9,10-dione1,5-dihydroxy-3-methylanthracene-9,10-dione21891-63-4DTXCID00366557DTXSID70415708SCHEMBL19461856

Cross References

Trusted external identifiers retained for this final record.

Cas
21891-63-4
Herb
HBIN001660
Npass
NPC86944
Tcmid
6015
Tcmsp
MOL006452
Sym Map
SMIT08066
Pub Chem
5316800
Tcmbank
TCMBANKIN039076
Etcm Ingredient
1,5-Dihydroxy-3-methylanthraquinone
Itcmdb Generated
ITX-INGREDIENT-7CD5851C75D4

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C15H10O4/c1-7-5-9-13(11(17)6-7)14(18)8-3-2-4-10(16)12(8)15(9)19/h2-6,16-17H,1H3
Mol Wt
254.241
Cas Id
21891-63-4
Mol Log P
2.18162
Version
v1,v2
In Ch Ikey
IYNJGYCVIYBFBS-UHFFFAOYSA-N
Ob Score
18.92474318.9247434218.925
Suppress
0
Tcm Name
东方洋地黄
Tcm Name2
DONG FANG YANG DI HUANG
Mol2 Path
/TCM_database/2007_3d_all/06016.mol2
Reference
2100, 2102, 2104, 2105, 2270
Num Hdonors
2
Tcm Name En
Oriental Foxglove*
Drug Likeness
0.644
Num Hacceptors
4
Isomeric Smiles
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C(=CC=C3)O
Molecule Weight
254.25
Canonical Smiles
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C(=CC=C3)O
Herb Alias Names
21891-63-4DTXSID704157081,5-dihydroxy-3-methylanthracene-9,10-dioneSCHEMBL19461856DTXCID003665571,5-Dihydroxy-3-methylanthrachinon
Molecular Weight
254.060
Molecular Weight
254.24
Molecular Formula
C15H10O4
Molecular Formula
C15H10O4
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.799
Quantitative Estimate Of Drug Likeness（Qed）
0.644