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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7014
- Core Entity Id
- 10977
- Source Entity Count
- 1
- Preferred Name
- 5-hydroxyalizarin-methylether
- Name En
- Pubchem Id
- 5318136
- Smiles Canonical
- COc1c(O)ccc2c1C(=O)c1cccc(O)c1C2=O
- Molecular Formula
- C15H10O5
- Molecular Weight
- 270.2400
- Inchikey
- PIYPSEKICNYSKT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H10O5/c1-20-15-10(17)6-5-8-12(15)14(19)7-3-2-4-9(16)11(7)13(8)18/h2-6,16-17H,1H3
- Isomeric Smiles
- COC1=C(C=CC2=C1C(=O)C3=C(C2=O)C(=CC=C3)O)O
- Cas Id
- Ob Score
- 21.1159
- Mol Logp
- 1.8818
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7050
- Polar Surface Area
- 83.8300
- Molecular Volume
- 192.7600
- Alogp
- 2.3080
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5-Hydroxyalizarin-Methylether
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5-Hydroxyalizarin-methylether
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-hydroxyalizarin-methylether
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5-hydroxyalizarin-methylether
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
虎刺
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HU CI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Indian Damnacanthus
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2,5-DIHYDROXY-1-METHOXY-ANTHRAQUINONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,5-DIHYDROXY-1-METHOXY-ANTHRAQUINONE
Role
alias
Source
HERB_v2
Preferred
No
Name
2,5-dihydroxy-1-methoxyanthracene-9,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,5-dihydroxy-1-methoxyanthracene-9,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
34425-63-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
34425-63-3
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Hydroxyalizarin 1-methyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Hydroxyalizarin 1-methyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0751246
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0751246
Role
alias
Source
HERB_v2
Preferred
No
Name
D85133
Role
alias
Source
itcmdb_public
Preferred
No
Name
D85133
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-60448
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-60448
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-W667667
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-W667667
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL19462002
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL19462002
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
虎刺HU CIIndian Damnacanthus2,5-DIHYDROXY-1-METHOXY-ANTHRAQUINONE2,5-dihydroxy-1-methoxyanthracene-9,10-dione34425-63-35-Hydroxyalizarin 1-methyl etherCS-0751246D85133DA-60448HY-W667667SCHEMBL19462002
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011671
Npass
NPC117754
Tcmid
311409770
Tcmsp
MOL006458
Sym Map
SMIT08071
Pub Chem
5318136
Tcmbank
TCMBANKIN028831
Itcmdb Generated
ITX-INGREDIENT-5F80FDE7FCAB
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.32192
Jx
2.30974
Jy
2.40386
Bic
0.67699
Cic
0.99999
Phi
2.75586
Sic
0.76862
Log D
1.867
Sc 0
20
Sc 1
22
Sc 2
33
Type
Other ingredients
Alog P
2.308
Chi 0
14.4388
Chi 1
9.55774
Chi 2
8.73556
In Ch I
InChI=1S/C15H10O5/c1-20-15-10(17)6-5-8-12(15)14(19)7-3-2-4-9(16)11(7)13(8)18/h2-6,16-17H,1H3
Mol Wt
270.24
Pmi X
110.152
Energy
35.73
Sc 3 C
9
Sc 3 P
49
Smiles
c1([H])c([H])c(C(=O)c(c(OC([H])([H])[H])c(O[H])c([H])c2[H])c2C3=O)c3c(O[H])c1[H]
Zagreb
110
Chi 3 C
1.48677
Chi 3 P
8.05973
Chi V 0
10.5059
Chi V 1
5.87253
Chi V 2
4.39844
Kappa 1
14.9174
Kappa 2
5.65289
Kappa 3
2.29404
Mol Log P
1.881800000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
71.002
Chi 3 Ch
0
Dipole X
0.80021
Dipole Y
0.042
Dipole Z
1e-05
Iac Mean
1.45914
In Ch Ikey
PIYPSEKICNYSKT-UHFFFAOYSA-N
Is Chiral
0
Ob Score
21.1159196121.116
Suppress
0
Tcm Name
虎刺
Admet Bbb
-0.788
Chi V 3 C
0.55153
Chi V 3 P
3.32687
Es Sum D O
24.887
Es Sum T N
0
E Adj Equ
278.124
E Adj Mag
398.93
Hba Count
3
Hbd Count
2
Iac Total
43.7744
Jurs Rasa
0.64817
Jurs Rncg
0.19389
Jurs Rncs
7.56229
Jurs Rpcg
0.20914
Jurs Rpcs
1.71745
Jurs Rpsa
0.35182
Jurs Sasa
411.748
Jurs Tasa
266.886
Jurs Tpsa
144.862
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
74.4804
Shadow Xz
33.5904
Shadow Yz
21.4462
Shadow Nu
3.53687
Tcm Name2
HU CI
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/3962.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.80131
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
19.532
Es Sum Ss O
5.021
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.6816
Kappa 2 Am
4.34624
Kappa 3 Am
1.6513
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
6.935
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.261
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.927
Es Sum S Ch3
1.31
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-175.535
Jurs Dpsa 3
63.0591
Jurs Fnsa 1
0.71315
Jurs Fnsa 2
-1.32454
Jurs Fnsa 3
-0.13152
Jurs Fpsa 1
0.28684
Jurs Fpsa 2
0.26999
Jurs Fpsa 3
0.02163
Jurs Pnsa 1
293.642
Jurs Pnsa 2
-545.374
Jurs Pnsa 3
-54.1527
Jurs Ppsa 1
118.106
Jurs Ppsa 3
8.90638
Jurs Wnsa 1
120.906
Jurs Wnsa 2
-224.557
Jurs Wnsa 3
-22.2973
Jurs Wpsa 1
48.63
Jurs Wpsa 3
3.66718
Num Pi Bonds
0
Tcm Name En
Indian Damnacanthus
Admet Psa 2 D
85.162
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
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
5
Num H Donors
2
Admet Alog P98
2.308
Admet Ext Ppb
-4.22058
Drug Likeness
0.705
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
5
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
16
Organic Count
20
Rad Of Gyration
2.90973
Shadow Xyfrac
0.77169
Shadow Xzfrac
0.82149
Shadow Yzfrac
0.7859
Strain Energy
34.23
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
270.053
Molecular Sasa
427.798
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.0258
Shadow Ylength
8.02569
Shadow Zlength
3.40013
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=CC2=C1C(=O)C3=C(C2=O)C(=CC=C3)O)O
Molecular Savol
383.683
Molecule Weight
270.25
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.16632
Admet Solubility
-3.278
Canonical Smiles
COC1=C(C=CC2=C1C(=O)C3=C(C2=O)C(=CC=C3)O)O
Herb Alias Names
34425-63-32,5-DIHYDROXY-1-METHOXY-ANTHRAQUINONE5-Hydroxyalizarin 1-methyl ether2,5-dihydroxy-1-methoxyanthracene-9,10-dioneSCHEMBL19462002HY-W667667DA-60448CS-0751246D85133
Minimized Energy
1.5
Molecular Volume
192.76
Molecular Weight
270.237
Num Macro Chains
0
Molecular Formula
C15H10O5
Molecular Formula
C15H10O5
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
20
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
147.364
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.383
Admet Ext Hepatotoxic
3.20628
Admet Unknown Alog P98
0
Molecular Surface Area
253.22
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
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
83.83
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.344
Admet Ext Ppb Applicability#Md
10.2112
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.9811
Admet Ext Ppb Applicability#Mdpvalue
0.846016
Molecular Fractional Polar Surface Area
0.331
Admet Ext Hepatotoxic Applicability#Md
9.52648
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.003071
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.221699