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Herb: 6Ingredient: 1Target: 12Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10083
- Core Entity Id
- 14374
- Source Entity Count
- 1
- Preferred Name
- Alizarin-2-methylether
- Name En
- Pubchem Id
- 80103
- Smiles Canonical
- COC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)O
- Molecular Formula
- C15H10O4
- Molecular Weight
- 254.2410
- Inchikey
- BYQWRZGQEZAOPQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H10O4/c1-19-11-7-6-10-12(15(11)18)14(17)9-5-3-2-4-8(9)13(10)16/h2-7,18H,1H3
- Isomeric Smiles
- COC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)O
- Cas Id
- 1498903
- Ob Score
- 32.8088
- Mol Logp
- 2.1762
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7230
- Polar Surface Area
- 63.5900
- Molecular Volume
- 184.8700
- Alogp
- 2.5490
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alizarin-2-Methylether
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Alizarin-2-methylether
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alizarin-2-methylether
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Alizarin-2-methylether
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
茜草根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QIAN CAO GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Indian Madder Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-Hydroxy-2-methoxyanthra-9,10-quinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Hydroxy-2-methoxyanthra-9,10-quinone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Hydroxy-2-methoxyanthraquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Hydroxy-2-methoxyanthraquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-hydroxy-2-methoxyanthracene-9,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
1-hydroxy-2-methoxyanthracene-9,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
6003-11-8
Role
alias
Source
HERB_v2
Preferred
No
Name
6003-11-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alizarin 2-methyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alizarin 2-methyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Anthraquinone, 1-hydroxy-2-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Anthraquinone, 1-hydroxy-2-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 6434
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 6434
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2575
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2575
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Hydroxy-2-Methoxyanthraquinone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-hydroxy-2-methoxyanthraquinone
Role
preferred
Source
TCMBank
Preferred
Yes
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
茜草;羊角藤;茜草根;香车叶草;洋茜草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YANG JIAO TENG;QIAN CAO GEN;XIANG CHE YE CAO;Galium sp.;YANG QIAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Madder;Common IndianmuIberry;India Madder Root;Sweet Woodruff ;
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
7.止血药(25-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
hemostatic medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.化瘀止血药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
stasis-resolving hemostatic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
1-hydroxy-2-methoxy-9,10-anthraquinone
Role
alias
Source
TCMBank
Preferred
No
Name
9,10-Anthracenedione, 1-hydroxy-2-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
C10291
Role
alias
Source
TCMBank
Preferred
No
Name
MLS001049042
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000387052
Role
alias
Source
TCMBank
Preferred
No
Name
STOCK1N-33834
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC04042240
Role
alias
Source
TCMBank
Preferred
No
Name
alizarin-2-methylether
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
茜草根QIAN CAO GENIndian Madder Root1-Hydroxy-2-methoxyanthra-9,10-quinone1-Hydroxy-2-methoxyanthraquinone1-hydroxy-2-methoxyanthracene-9,10-dione6003-11-8Alizarin 2-methyl etherAnthraquinone, 1-hydroxy-2-methoxy-CCRIS 6434CHEBI:2575巴戟天Morinda officinalis13.补虚药(60-62)tonifying and replenishing medicinal2.补阳药(22-23)yang-tonifying medicinal茜草;羊角藤;茜草根;香车叶草;洋茜草YANG JIAO TENG;QIAN CAO GEN;XIANG CHE YE CAO;Galium sp.;YANG QIAN CAOMadder;Common IndianmuIberry;India Madder Root;Sweet Woodruff ;7.止血药(25-26)hemostatic medicinal2.化瘀止血药(5-5)stasis-resolving hemostatic medicinal1-hydroxy-2-methoxy-9,10-anthraquinone9,10-Anthracenedione, 1-hydroxy-2-methoxy-C10291MLS001049042SMR000387052STOCK1N-33834ZINC04042240
Cross References
Trusted external identifiers retained for this final record.
Cas
6003-11-8
Herb
HBIN015163HBIN002626HBIN015164
Npass
NPC73416
Tcmid
25764901
Tcmsp
MOL006147
Sym Map
SMIT07808SMIT20221
Tcm Id
9181
Pub Chem
80103
Tcmbank
TCMBANKIN037534TCMBANKIN018291TCMBANKIN057726TCMBANKIN061654
Itcmdb Generated
ITX-INGREDIENT-8CA2AA0A8BA2ITX-INGREDIENT-D84DD9C415A1ITX-INGREDIENT-1164BC853530
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.26082
Jx
2.26967
Jy
2.3511
Bic
0.67123
Cic
0.98709
Phi
2.55181
Sic
0.76762
Log D
2.191
Sc 0
19
Sc 1
21
Sc 2
31
Type
Other ingredients
Alog P
2.549
Chi 0
13.5686
Chi 1
9.14706
Chi 2
8.1764
In Ch I
InChI=1S/C15H10O4/c1-19-11-7-6-10-12(15(11)18)14(17)9-5-3-2-4-8(9)13(10)16/h2-7,18H,1H3
Mol Wt
254.241
Pmi X
88.2254
Cas Id
1498903
Energy
26.66
Sc 3 C
8
Sc 3 P
46
Smiles
c1(O[H])c(C(=O)c(c([H])c([H])c([H])c2[H])c2C3=O)c3c([H])c([H])c1OC([H])([H])[H]
Zagreb
104
37 Flag
37
Chi 3 C
1.26337
Chi 3 P
7.74826
Chi V 0
10.136
Chi V 1
5.73226
Chi V 2
4.24282
C Count
15
Kappa 1
13.9592
Kappa 2
5.41311
Kappa 3
2.17769
Mol Log P
2.1762
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
69.308
Chi 3 Ch
0
Dipole X
-2.81828
Dipole Y
0.76943
Dipole Z
-0.00022
Iac Mean
1.41582
In Ch Ikey
BYQWRZGQEZAOPQ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
32.8087738532.809
Suppress
0
Tcm Name
茜草根
Admet Bbb
-0.384
Chi V 3 C
0.49589
Chi V 3 P
3.24882
Es Sum D O
24.675
Es Sum T N
0
E Adj Equ
258.329
E Adj Mag
369.16
Hba Count
3
Hbd Count
1
Iac Total
41.0588
Jurs Rasa
0.69841
Jurs Rncg
0.22624
Jurs Rncs
7.8541
Jurs Rpcg
0.23922
Jurs Rpcs
1.79111
Jurs Rpsa
0.30158
Jurs Sasa
402.882
Jurs Tasa
281.378
Jurs Tpsa
121.504
Num Atoms
19
Num Bonds
21
Num Rings
3
Shadow Xy
71.0122
Shadow Xz
37.3657
Shadow Yz
22.315
Shadow Nu
3.8785
Tcm Name2
QIAN CAO GEN
V Adj Equ
187.272
V Adj Mag
226.477
Mol2 Path
/TCM_database/2007_3d_all/00901.mol2
Reference
6, 658, 4369
Chi V 3 Ch
0
Dipole Mag
2.92141
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
10.05
Es Sum Ss O
4.969
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.7715
Kappa 2 Am
4.11879
Kappa 3 Am
1.54304
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
9.568
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.796
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.621
Es Sum S Ch3
1.393
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-174.398
Jurs Dpsa 3
55.3573
Jurs Fnsa 1
0.71643
Jurs Fnsa 2
-1.13231
Jurs Fnsa 3
-0.11718
Jurs Fpsa 1
0.28356
Jurs Fpsa 2
0.23322
Jurs Fpsa 3
0.02022
Jurs Pnsa 1
288.64
Jurs Pnsa 2
-456.183
Jurs Pnsa 3
-47.2096
Jurs Ppsa 1
114.242
Jurs Ppsa 3
8.14763
Jurs Wnsa 1
116.288
Jurs Wnsa 2
-183.788
Jurs Wnsa 3
-19.0199
Jurs Wpsa 1
46.026
Jurs Wpsa 3
3.28253
Num Pi Bonds
0
Tcm Name En
Indian Madder Root
Level1 Name
13.补虚药(60-62)
Level2 Name
2.补阳药(22-23)
Admet Psa 2 D
64.347
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
1
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
1
Admet Alog P98
2.55
Admet Ext Ppb
0.984118
Drug Likeness
0.723
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
4
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
16
Organic Count
19
Rad Of Gyration
2.96368
Shadow Xyfrac
0.64249
Shadow Xzfrac
0.83333
Shadow Yzfrac
0.78306
Strain Energy
30.08
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
418.163
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.1874
Shadow Ylength
8.38113
Shadow Zlength
3.40012
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yang-tonifying medicinal
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)O
Molecular Savol
374.551
Molecule Weight
254.25
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.76138
Admet Solubility
-3.635
Canonical Smiles
COC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)O
Herb Alias Names
1-Hydroxy-2-methoxyanthraquinoneAlizarin 2-methyl ether6003-11-81-hydroxy-2-methoxyanthracene-9,10-dioneAnthraquinone, 1-hydroxy-2-methoxy-CCRIS 6434alizarin-2-methyl etherCHEBI:25751-Hydroxy-2-methoxyanthra-9,10-quinoneAlizarin-2-methyl-ether
Minimized Energy
-3.42
Molecular Volume
184.87
Molecular Weight
254.238
Molecule Formula
C15H10O4
Num Macro Chains
0
Molecular Formula
C15H10O4
Molecular Formula
C15H10O4
Num Rotatable Bonds
1
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
1
Molecular Polar Sasa
111.862
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.899
Admet Ext Hepatotoxic
1.04268
Admet Unknown Alog P98
0
Molecular Surface Area
241.93
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
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
63.59
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.267
Admet Ext Ppb Applicability#Md
9.97276
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.7162
Admet Ext Ppb Applicability#Mdpvalue
0.910828
Molecular Fractional Polar Surface Area
0.262
Admet Ext Hepatotoxic Applicability#Md
10.1643
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.005381
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.062279