ITCMDBv1
IngredientID 10082

Alizarin-1-methyl ether

C15H10O4

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Herb: 6Ingredient: 1Target: 12Links: 18
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
10082
Core Entity Id
14373
Source Entity Count
1
Preferred Name
Alizarin-1-methyl ether
Name En
Pubchem Id
80309
Smiles Canonical
COC1=C(C(=C2C(=C1)C(=O)C3=CC=CC=C3C2=O)O)O
Molecular Formula
C15H10O4
Molecular Weight
254.2410
Inchikey
VRGZEPNGEFBVIZ-UHFFFAOYSA-N
Inchi
InChI=1S/C15H10O4/c1-19-15-11(16)7-6-10-12(15)14(18)9-5-3-2-4-8(9)13(10)17/h2-7,16H,1H3
Isomeric Smiles
COC1=C(C=CC2=C1C(=O)C3=CC=CC=C3C2=O)O
Cas Id
1559743
Ob Score
23.1470
Mol Logp
2.1762
Num H Donors
1
Num H Acceptors
4
Num Rotatable Bonds
1
Drug Likeness
0.7230
Polar Surface Area
63.6000
Molecular Volume
184.5300
Alogp
2.5490

Names

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

Name
1-Methoxy-2-Hydroxyanthraquinone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Alizarin 1-Methyl Ether
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1-Methoxy-2-Hydroxyanthraquinone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-methoxy-2-hydroxyanthraquinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-methoxy-2-hydroxyanthraquinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-methoxy-2-hydroxyanthraquinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alizarin-1-Methyl Ether
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Alizarin-1-methyl ether
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alizarin-1-methyl ether
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
alizarin-1-methyl ether
Role
preferred
Source
TCMBank
Preferred
Yes
Name
alizarin-1-methyl ether
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
广金茜草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
羊角藤;虎刺
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GUANG JING QIAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
YANG JIAO TENG;HU CI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common IndianmuIberry;Indian Damnacanthus
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Wallich Madder
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-Hydroxy-1-methoxy-anthraquinone
Role
alias
Source
TCMBank
Preferred
No
Name
2-Hydroxy-1-methoxy-anthraquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hydroxy-1-methoxyanthraquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-hydroxy-1-methoxy-9,10-anthraquinone
Role
alias
Source
TCMBank
Preferred
No
Name
2-hydroxy-1-methoxy-anthracene-9,10-dione
Role
alias
Source
TCMBank
Preferred
No
Name
2-hydroxy-1-methoxyanthracene-9,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-hydroxy-1-methoxyanthracene-9,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
6170-06-5
Role
alias
Source
TCMBank
Preferred
No
Name
6170-06-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
6170-06-5
Role
alias
Source
HERB_v2
Preferred
No
Name
9,10-Anthracenedione, 2-hydroxy-1-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
9,10-Anthracenedione, 2-hydroxy-1-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
9,10-Anthracenedione, 2-hydroxy-1-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
AIDS098147
Role
alias
Source
TCMBank
Preferred
No
Name
Alizarin 1-methyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Alizarin-1-methyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alizarin-1-methylether
Role
alias
Source
TCMBank
Preferred
No
Name
Anthraquinone, 2-hydroxy-1-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL446748
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL446748
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL1426442
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL1426442
Role
alias
Source
HERB_v2
Preferred
No
Name
2-hydroxy-1-methoxy-anthraquinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-hydroxy-1-methoxyan-thraquinone
Role
preferred
Source
ETCM_v2
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

Aliases

Additional names normalized into the restored final schema.

1-Methoxy-2-HydroxyanthraquinoneAlizarin 1-Methyl Ether广金茜草羊角藤;虎刺GUANG JING QIAN CAOYANG JIAO TENG;HU CICommon IndianmuIberry;Indian DamnacanthusWallich Madder2-Hydroxy-1-methoxy-anthraquinone2-Hydroxy-1-methoxyanthraquinone2-hydroxy-1-methoxy-9,10-anthraquinone2-hydroxy-1-methoxy-anthracene-9,10-dione2-hydroxy-1-methoxyanthracene-9,10-dione6170-06-59,10-Anthracenedione, 2-hydroxy-1-methoxy-AIDS098147Alizarin-1-methyletherAnthraquinone, 2-hydroxy-1-methoxy-CHEMBL446748SCHEMBL14264422-hydroxy-1-methoxyan-thraquinone巴戟天Morinda officinalis13.补虚药(60-62)tonifying and replenishing medicinal2.补阳药(22-23)yang-tonifying medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
6170-06-5
Hit
C1070
Herb
HBIN002692HBIN015162
Npass
NPC160777
Tcmid
2307425770900
Tcmsp
MOL009514MOL009536
Sym Map
SMIT10635SMIT10655SMIT22251
Pub Chem
8030986200291
Tcmbank
TCMBANKIN004210TCMBANKIN034394TCMBANKIN041006TCMBANKIN055030TCMBANKIN029232
Etcm Ingredient
alizarin-1-methyl ether2-hydroxy-1-methoxyan-thraquinone
Itcmdb Generated
ITX-INGREDIENT-369D91841EF1ITX-INGREDIENT-957537EAE310ITX-INGREDIENT-CF85D23A942DITX-INGREDIENT-D44666A95117ITX-INGREDIENT-791401F4E248ITX-INGREDIENT-793142621DCC

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.26082
Jx
2.29811
Jy
2.38144
Bic
0.67123
Cic
0.98709
Phi
2.55181
Sic
0.76762
Log D
2.538
Sc 0
19
Sc 1
21
Sc 2
31
Type
Blood ingredientsOther ingredients
Alog P
2.549
Chi 0
13.568513.5686
Chi 1
9.14706
Chi 2
8.19834
In Ch I
InChI=1S/C15H10O4/c1-19-15-11(16)7-6-10-12(15)14(18)9-5-3-2-4-8(9)13(10)17/h2-7,16H,1H3
Mol Wt
254.241
Pmi X
100.4599.1668
Cas Id
1559743
Energy
35.0836.24
Sc 3 C
8
Sc 3 P
46
Smiles
COC1=C(C(=C2C(=C1)C(=O)C3=CC=CC=C3C2=O)O)OCOC1=C(C=CC2=C1C(=O)C3=CC=CC=C3C2=O)Oc1([H])c([H])c(C(=O)c(c(OC([H])([H])[H])c(O[H])c([H])c2[H])c2C3=O)c3c([H])c1[H]
Zagreb
104
37 Flag
37
Chi 3 C
1.27604
Chi 3 P
7.65444
Chi V 0
10.136
Chi V 1
5.73226
Chi V 2
4.24432
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,v2v2
Alog P Mr
69.308
Chi 3 Ch
0
Dipole X
-1.790870.33813
Dipole Y
1.516282.27068
Dipole Z
-0.00015-4e-05
Iac Mean
1.41582
In Ch Ikey
VRGZEPNGEFBVIZ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
23.14723.1472818623.1472828.7037618618.7037628.704
Suppress
0
Tcm Name
广金茜草羊角藤;虎刺
Admet Bbb
-0.384
Chi V 3 C
0.49664
Chi V 3 P
3.22903
Es Sum D O
24.785
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
0.718850.71927
Jurs Rncg
0.22661
Jurs Rncs
8.741058.78961
Jurs Rpcg
0.23919
Jurs Rpcs
1.790911.96423
Jurs Rpsa
0.280720.28114
Jurs Sasa
400.161402.28
Jurs Tasa
287.658289.348
Jurs Tpsa
112.503112.932
Num Atoms
19
Num Bonds
21
Num Rings
3
Shadow Xy
71.252671.4006
Shadow Xz
33.689733.8199
Shadow Yz
22.252822.3543
Shadow Nu
3.555183.56102
Tcm Name2
GUANG JING QIAN CAOYANG JIAO TENG;HU CI
V Adj Equ
187.272
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/287.mol2/TCM_database/2007_3d_all/00900.mol2
Reference
66, 4369, 4542
Chi V 3 Ch
0
Dipole Mag
2.295712.34655
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
9.729
Es Sum Ss O
5.054
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
9.441
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.008
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.541
Es Sum S Ch3
1.354
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-178.923-181.042
Jurs Dpsa 3
52.457552.7563
Jurs Fnsa 1
0.723560.72502
Jurs Fnsa 2
-1.14364-1.14594
Jurs Fnsa 3
-0.11113-0.11115
Jurs Fpsa 1
0.274970.27643
Jurs Fpsa 2
0.226190.22739
Jurs Fpsa 3
0.019960.01999
Jurs Pnsa 1
289.542291.661
Jurs Pnsa 2
-457.637-460.987
Jurs Pnsa 3
-44.4693-44.7125
Jurs Ppsa 1
110.619
Jurs Ppsa 3
7.988218.04373
Jurs Wnsa 1
115.864117.33
Jurs Wnsa 2
-183.129-185.446
Jurs Wnsa 3
-17.7949-17.987
Jurs Wpsa 1
44.265444.4999
Jurs Wpsa 3
3.196573.23583
Num Pi Bonds
0
Tcm Name En
Common IndianmuIberry;Indian DamnacanthusWallich Madder
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
2.5492.55
Admet Ext Ppb
-0.289604
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
2.880342.88456
Shadow Xyfrac
0.711550.71272
Shadow Xzfrac
0.819670.82149
Shadow Yzfrac
0.7910.79365
Strain Energy
33.5334.69
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
12.088112.108
Shadow Ylength
8.273868.28387
Shadow Zlength
3.400133.40014
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yang-tonifying medicinal
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C=CC2=C1C(=O)C3=CC=CC=C3C2=O)O
Molecular Savol
374.551
Molecule Weight
254.25268.28
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.94377
Admet Solubility
-3.654
Canonical Smiles
COC1=C(C=CC2=C1C(=O)C3=CC=CC=C3C2=O)O
Herb Alias Names
Alizarin 1-methyl ether6170-06-52-Hydroxy-1-methoxyanthraquinone2-hydroxy-1-methoxyanthracene-9,10-dioneAlizarin-1-methyl ether9,10-Anthracenedione, 2-hydroxy-1-methoxy-2-Hydroxy-1-methoxy-anthraquinoneAlizarin1-methyletherCHEMBL446748SCHEMBL1426442
Minimized Energy
1.55
Molecular Weight
268.070
Molecular Volume
184.53184.87
Molecular Weight
254.238254.24 g/mol270.24 g/mol
Molecule Formula
C15H10O4
Num Macro Chains
0
Molecular Formula
C16H12O4
Molecular Formula
C15H10O4C15H10O5
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
-2.906
Admet Ext Hepatotoxic
1.18871
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
63.6
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.267
Admet Ext Ppb Applicability#Md
9.97274
Fda Maximum Daily Dose (Fdamdd)
0.075
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.7162
Admet Ext Ppb Applicability#Mdpvalue
0.910833
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
Quantitative Estimate Of Drug Likeness（Qed）
0.775