Relationship Network
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Herb: 5Ingredient: 1Target: 2Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39534
- Core Entity Id
- 74474
- Source Entity Count
- 1
- Preferred Name
- 1-hydroxy-2-methylanthraquinone
- Name En
- Pubchem Id
- 160817
- Smiles Canonical
- CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)O
- Molecular Formula
- C15H10O3
- Molecular Weight
- 238.2420
- Inchikey
- CZODYZFOLUNSFR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H10O3/c1-8-6-7-11-12(13(8)16)15(18)10-5-3-2-4-9(10)14(11)17/h2-7,16H,1H3
- Isomeric Smiles
- CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)O
- Cas Id
- 1595627
- Ob Score
- 24.7679
- Mol Logp
- 2.4760
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6540
- Polar Surface Area
- 54.3700
- Molecular Volume
- 175.9500
- Alogp
- 3.0520
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-Hydroxy-2-Methylanthraquinone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-Hydroxy-2-methyl-anthraquinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-hydroxy-2-methylanthraquinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-hydroxy-2-methylanthraquinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
广金茜草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GUANG JING QIAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Wallich Madder
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-Hydroxy-2-methyl-anthraquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Hydroxy-2-methyl-anthraquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-hydroxy-2-methyl-9,10-anthraquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-hydroxy-2-methyl-9,10-anthraquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-hydroxy-2-methylanthracene-9,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
1-hydroxy-2-methylanthracene-9,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
6268-09-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
6268-09-3
Role
alias
Source
HERB_v2
Preferred
No
Name
Anthraquinone, 1-hydroxy-2-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Anthraquinone, 1-hydroxy-2-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 6433
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 6433
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:69534
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:69534
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL42302
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL42302
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC37131
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC37131
Role
alias
Source
itcmdb_public
Preferred
No
Name
巴戟天
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Morinda officinalis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.补阳药(22-23)
Role
level2_name
Source
TCMBank
Preferred
No
Name
yang-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
羊角藤;巴戟天
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YANG JIAO TENG;BA JI TIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common IndianmuIberry;Medicinal lndianmulberry
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Hydroxy-2-methyl-anthraquinone广金茜草GUANG JING QIAN CAOWallich Madder1-hydroxy-2-methyl-9,10-anthraquinone1-hydroxy-2-methylanthracene-9,10-dione6268-09-3Anthraquinone, 1-hydroxy-2-methyl-CCRIS 6433CHEBI:69534CHEMBL42302NSC37131巴戟天Morinda officinalis13.补虚药(60-62)tonifying and replenishing medicinal2.补阳药(22-23)yang-tonifying medicinal羊角藤;巴戟天YANG JIAO TENG;BA JI TIANCommon IndianmuIberry;Medicinal lndianmulberry
Cross References
Trusted external identifiers retained for this final record.
Cas
6268-09-3
Herb
HBIN002628HBIN002629
Npass
NPC142956
Tcmid
1046629956
Tcmsp
MOL006163
Sym Map
SMIT01190
Tcm Id
91801937921364
Pub Chem
160817
Tcmbank
TCMBANKIN039984TCMBANKIN040666TCMBANKIN056146TCMBANKIN059745
Itcmdb Generated
ITX-INGREDIENT-DA361E59589FITX-INGREDIENT-8CED326952B3ITX-INGREDIENT-0DA38AD5E7D7
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.01687
Jx
2.33384
Jy
2.39074
Bic
0.62755
Cic
1.15304
Phi
2.18312
Sic
0.72348
Log D
2.896
Sc 0
18
Sc 1
20
Sc 2
30
Type
Other ingredients
Alog P
3.052
Chi 0
12.8614
Chi 1
8.60906
Chi 2
7.98535
In Ch I
InChI=1S/C15H10O3/c1-8-6-7-11-12(13(8)16)15(18)10-5-3-2-4-9(10)14(11)17/h2-7,16H,1H3
Mol Wt
238.242
Pmi X
87.1942
Cas Id
1595627
Energy
26.09
Sc 3 C
8
Sc 3 P
44
Smiles
c1(O[H])c(C(=O)c(c([H])c([H])c([H])c2[H])c2C3=O)c3c([H])c([H])c1C([H])([H])[H]
Zagreb
100
37 Flag
37
Chi 3 C
1.33241
Chi 3 P
7.46243
Chi V 0
9.7278
Chi V 1
5.61988
Chi V 2
4.35746
C Count
15
Kappa 1
13.005
Kappa 2
4.83555
Kappa 3
1.98347
Mol Log P
2.476020000000001
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
67.886
Chi 3 Ch
0
Dipole X
-2.07918
Dipole Y
0.79767
Dipole Z
-4e-05
Iac Mean
1.35815
In Ch Ikey
CZODYZFOLUNSFR-UHFFFAOYSA-N
Is Chiral
0
Ob Score
24.7679464524.768
Suppress
0
Tcm Name
广金茜草
Admet Bbb
-0.087
Chi V 3 C
0.5813
Chi V 3 P
3.26766
Es Sum D O
24.568
Es Sum T N
0
E Adj Equ
243.936
E Adj Mag
354.413
Hba Count
2
Hbd Count
1
Iac Total
38.0284
Jurs Rasa
0.73724
Jurs Rncg
0.27188
Jurs Rncs
9.14734
Jurs Rpcg
0.30507
Jurs Rpcs
2.28415
Jurs Rpsa
0.26275
Jurs Sasa
386.575
Jurs Tasa
285.001
Jurs Tpsa
101.575
Num Atoms
18
Num Bonds
20
Num Rings
3
Shadow Xy
67.552
Shadow Xz
34.6584
Shadow Yz
22.2339
Shadow Nu
3.62088
Tcm Name2
GUANG JING QIAN CAO
V Adj Equ
174.706
V Adj Mag
212.877
Mol2 Path
/TCM_database/2007_3d_all/10467.mol2
Reference
6, 228, 4369
Chi V 3 Ch
0
Dipole Mag
2.22693
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
9.984
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.8666
Kappa 2 Am
3.61624
Kappa 3 Am
1.3805
Num Hdonors
1
Num Chains
4
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
9.924
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.657
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.503
Es Sum S Ch3
1.702
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-299.143
Jurs Dpsa 3
48.3227
Jurs Fnsa 1
0.88691
Jurs Fnsa 2
-1.17384
Jurs Fnsa 3
-0.11346
Jurs Fpsa 1
0.11308
Jurs Fpsa 2
0.07289
Jurs Fpsa 3
0.01154
Jurs Pnsa 1
342.859
Jurs Pnsa 2
-453.777
Jurs Pnsa 3
-43.8602
Jurs Ppsa 1
43.7162
Jurs Ppsa 3
4.46256
Jurs Wnsa 1
132.541
Jurs Wnsa 2
-175.419
Jurs Wnsa 3
-16.9553
Jurs Wpsa 1
16.8996
Jurs Wpsa 3
1.72511
Num Pi Bonds
0
Tcm Name En
Wallich Madder
Level1 Name
13.补虚药(60-62)
Level2 Name
2.补阳药(22-23)
Admet Psa 2 D
55.417
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
1
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
3
Num H Donors
1
Admet Alog P98
3.052
Admet Ext Ppb
0.637553
Drug Likeness
0.654
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
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
3
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
16
Organic Count
18
Rad Of Gyration
2.74453
Shadow Xyfrac
0.65706
Shadow Xzfrac
0.82795
Shadow Yzfrac
0.78306
Strain Energy
29.41
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
238.063
Molecular Sasa
401.473
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.3114
Shadow Ylength
8.35067
Shadow Zlength
3.40011
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yang-tonifying medicinal
Admet Bbb Level
2
Isomeric Smiles
CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)O
Molecular Savol
359.645
Molecule Weight
238.25
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.70333
Admet Solubility
-4.044
Canonical Smiles
CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)O
Herb Alias Names
6268-09-31-hydroxy-2-methylanthracene-9,10-dione1-hydroxy-2-methyl-9,10-anthraquinoneAnthraquinone, 1-hydroxy-2-methyl-CHEMBL42302CHEBI:695341-Hydroxy-2-methyl-anthraquinoneCCRIS 6433NSC37131
Minimized Energy
-3.32
Molecular Volume
175.95
Molecular Weight
238.238
Molecule Formula
C15H10O3
Num Macro Chains
0
Molecular Formula
C15H10O3
Molecular Formula
C15H10O3
Num Rotatable Bonds
0
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
18
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
105.831
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.246
Admet Ext Hepatotoxic
2.4888
Admet Unknown Alog P98
0
Molecular Surface Area
227.97
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
54.37
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.263
Admet Ext Ppb Applicability#Md
8.92867
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.3888
Admet Ext Ppb Applicability#Mdpvalue
0.997631
Molecular Fractional Polar Surface Area
0.238
Admet Ext Hepatotoxic Applicability#Md
10.7919
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.011762