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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2131
- Core Entity Id
- 5557
- Source Entity Count
- 1
- Preferred Name
- 2-methylquinizarin
- Name En
- Pubchem Id
- 99300
- Smiles Canonical
- CC1=CC(=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O
- Molecular Formula
- C15H10O4
- Molecular Weight
- 254.2410
- Inchikey
- JXHLSZPLSSDYCF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H10O4/c1-7-6-10(16)11-12(13(7)17)15(19)9-5-3-2-4-8(9)14(11)18/h2-6,16-17H,1H3
- Isomeric Smiles
- CC1=CC(=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O
- Cas Id
- 2589-39-1
- Ob Score
- 23.5717
- Mol Logp
- 2.1816
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6030
- Polar Surface Area
- 74.5900
- Molecular Volume
- 184.1900
- Alogp
- 2.8100
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Methyl-1,4-Dihydroxyanthraquinone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-Methyl-1,4-Dihydroxyanthraquinone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-Methyl-1,4-dihydroxyanthraquinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-methyl-1,4-dihydroxyanthraquinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-methyl-1,4-dihydroxyanthraquinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-methylquinizarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-methylquinizarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-methylquinizarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,4-Dihydroxy-2-methylanthraquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4-Dihydroxy-2-methylanthraquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4-Dihydroxy-3-methylanthraquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4-Dihydroxy-3-methylanthraquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4-dihydroxy-2-methyl-9,10-anthraquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4-dihydroxy-2-methyl-9,10-anthraquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4-dihydroxy-2-methylanthracene-9,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4-dihydroxy-2-methylanthracene-9,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methyl-1,4-dihydroxyanthraquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methyl-1,4-dihydroxyanthraquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
2589-39-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
2589-39-1
Role
alias
Source
HERB_v2
Preferred
No
Name
9,10-Anthracenedione, 1,4-dihydroxy-2-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
9,10-Anthracenedione,1,4-dihydroxy-2-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-208739
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-208739
Role
alias
Source
HERB_v2
Preferred
No
Name
V02O0Q7MPT
Role
alias
Source
HERB_v2
Preferred
No
Name
V02O0Q7MPT
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Methyl-1,4-Dihydroxyanthraquinone1,4-Dihydroxy-2-methylanthraquinone1,4-Dihydroxy-3-methylanthraquinone1,4-dihydroxy-2-methyl-9,10-anthraquinone1,4-dihydroxy-2-methylanthracene-9,10-dione2589-39-19,10-Anthracenedione, 1,4-dihydroxy-2-methyl-9,10-Anthracenedione,1,4-dihydroxy-2-methyl-NSC-208739V02O0Q7MPT
Cross References
Trusted external identifiers retained for this final record.
Cas
2589-39-1
Herb
HBIN001433HBIN005944HBIN006094
Npass
NPC269036
Tcmid
6014
Tcmsp
MOL006161
Sym Map
SMIT07821
Tcm Id
8553
Pub Chem
99300
Tcmbank
TCMBANKIN020372TCMBANKIN059852TCMBANKIN055753
Etcm Ingredient
1,4-Dihydroxy-2-methylanthraquinone
Itcmdb Generated
ITX-INGREDIENT-15AFF4ACAC3EITX-INGREDIENT-EAFEB45959BE
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.26082
Jx
2.37084
Jy
2.44289
Bic
0.67123
Cic
0.98709
Phi
2.38287
Sic
0.76762
Log D
2.745
Sc 0
19
Sc 1
21
Sc 2
32
Type
Other ingredients
Alog P
2.81
Chi 0
13.7317
Chi 1
9.01974
Chi 2
8.53448
In Ch I
InChI=1S/C15H10O4/c1-7-6-10(16)11-12(13(7)17)15(19)9-5-3-2-4-8(9)14(11)18/h2-6,16-17H,1H3
Mol Wt
254.241
Pmi X
114.664
Cas Id
2589-39-1
Energy
26.41
Sc 3 C
9
Sc 3 P
47
Smiles
CC1=CC(=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O
Zagreb
106
Chi 3 C
1.54314
Chi 3 P
7.78956
Chi V 0
10.0977
Chi V 1
5.76016
Chi V 2
4.51502
Kappa 1
13.9592
Kappa 2
5.08007
Kappa 3
2.08601
Mol Log P
2.18162
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
69.58
Chi 3 Ch
0
Dipole X
1.03435
Dipole Y
-0.4595
Dipole Z
0.00002
Iac Mean
1.41582
In Ch Ikey
JXHLSZPLSSDYCF-UHFFFAOYSA-N
Is Chiral
0
Ob Score
23.5716508723.57165123.572
Suppress
0
Tcm Name
柚木
Admet Bbb
-0.492
Chi V 3 C
0.63618
Chi V 3 P
3.34013
Es Sum D O
24.669
Es Sum T N
0
E Adj Equ
263.499
E Adj Mag
384
Hba Count
2
Hbd Count
2
Iac Total
41.0588
Jurs Rasa
0.66821
Jurs Rncg
0.22495
Jurs Rncs
8.96651
Jurs Rpcg
0.25753
Jurs Rpcs
1.92828
Jurs Rpsa
0.33178
Jurs Sasa
393.982
Jurs Tasa
263.264
Jurs Tpsa
130.718
Num Atoms
19
Num Bonds
21
Num Rings
3
Shadow Xy
70.7773
Shadow Xz
34.2893
Shadow Yz
23.399
Shadow Nu
3.59783
Tcm Name2
YOU MU
V Adj Equ
187.272
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/2429.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
1.13182
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
19.888
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.7715
Kappa 2 Am
3.8461
Kappa 3 Am
1.47477
Num Hdonors
2
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
7.667
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.099
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.89
Es Sum S Ch3
1.563
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-294.473
Jurs Dpsa 3
57.8072
Jurs Fnsa 1
0.87371
Jurs Fnsa 2
-1.39863
Jurs Fnsa 3
-0.13392
Jurs Fpsa 1
0.12628
Jurs Fpsa 2
0.09647
Jurs Fpsa 3
0.01281
Jurs Pnsa 1
344.227
Jurs Pnsa 2
-551.032
Jurs Pnsa 3
-52.759
Jurs Ppsa 1
49.7544
Jurs Ppsa 3
5.04819
Jurs Wnsa 1
135.619
Jurs Wnsa 2
-217.097
Jurs Wnsa 3
-20.7861
Jurs Wpsa 1
19.6023
Jurs Wpsa 3
1.98889
Num Pi Bonds
0
Tcm Name En
Common Teak
Admet Psa 2 D
76.232
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
2
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
2.81
Admet Ext Ppb
1.10584
Drug Likeness
0.603
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
2
Es Count S Ch3
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
4
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
16
Organic Count
19
Rad Of Gyration
2.81046
Shadow Xyfrac
0.66239
Shadow Xzfrac
0.82437
Shadow Yzfrac
0.78787
Strain Energy
29.78
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
254.058
Molecular Sasa
411.108
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.2331
Shadow Ylength
8.73457
Shadow Zlength
3.40014
Admet Bbb Level
2
Isomeric Smiles
CC1=CC(=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O
Molecular Savol
368.777
Molecule Weight
254.25
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.43293
Admet Solubility
-3.585
Canonical Smiles
CC1=CC(=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O
Herb Alias Names
1,4-Dihydroxy-2-methylanthraquinone2589-39-11,4-dihydroxy-2-methylanthracene-9,10-dione1,4-dihydroxy-2-methyl-9,10-anthraquinone9,10-Anthracenedione, 1,4-dihydroxy-2-methyl-V02O0Q7MPT9,10-Anthracenedione,1,4-dihydroxy-2-methyl-1,4-Dihydroxy-3-methylanthraquinoneNSC-208739
Minimized Energy
-3.37
Molecular Weight
254.060
Molecular Volume
184.19
Molecular Weight
254.24254.24 g/mol
Num Macro Chains
0
Molecular Formula
C15H10O4
Molecular Formula
C15H10O4
Molecular Formula
C15H10O4
Num Rotatable Bonds
0
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
19
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
141.333
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.678
Admet Ext Hepatotoxic
3.68647
Admet Unknown Alog P98
0
Molecular Surface Area
239.26
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
74.59
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.343
Admet Ext Ppb Applicability#Md
9.22277
Fda Maximum Daily Dose (Fdamdd)
0.927
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.7041
Admet Ext Ppb Applicability#Mdpvalue
0.991789
Molecular Fractional Polar Surface Area
0.311
Admet Ext Hepatotoxic Applicability#Md
10.2617
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000055
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.049386
Quantitative Estimate Of Drug Likeness（Qed）
0.708