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Herb: 8Ingredient: 1Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26814
- Core Entity Id
- 32996
- Source Entity Count
- 1
- Preferred Name
- Munjistin
- Name En
- Pubchem Id
- 160476
- Smiles Canonical
- C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)C(=O)O)O
- Molecular Formula
- C15H8O6
- Molecular Weight
- 284.2230
- Inchikey
- PLDISGVCDWLKQC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H8O6/c16-9-5-8-10(14(19)11(9)15(20)21)13(18)7-4-2-1-3-6(7)12(8)17/h1-5,16,19H,(H,20,21)
- Isomeric Smiles
- C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)C(=O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.5714
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6250
- Polar Surface Area
- 111.9000
- Molecular Volume
- 195.5000
- Alogp
- 1.9540
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Munjistin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Munjistin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Munjistin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Munjistin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
munjistin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,3-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-dihydroxyanthraquinone-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-dihydroxyanthraquinone-2-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
478-06-8
Role
alias
Source
HERB_v2
Preferred
No
Name
478-06-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 6444
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 6444
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID60119768
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID60119768
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50197277
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50197277
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL6548219
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL6548219
Role
alias
Source
itcmdb_public
Preferred
No
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
Aliases
Additional names normalized into the restored final schema.
1,3-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid1,3-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid1,3-dihydroxyanthraquinone-2-carboxylic acid478-06-8CCRIS 6444DTXCID60119768DTXSID50197277SCHEMBL6548219茜草根QIAN CAO GENIndian Madder Root
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035947
Npass
NPC142891
Tcmid
15068
Sym Map
SMIT01518
Tcm Id
248882499
Pub Chem
160476
Tcmbank
TCMBANKIN042055TCMBANKIN054289
Etcm Ingredient
Munjistin
Itcmdb Generated
ITX-INGREDIENT-8E1C9EC0B689ITX-INGREDIENT-D552A3E8A097
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.33209
Jx
2.31896
Jy
2.41057
Bic
0.66641
Cic
1.06022
Phi
2.8043
Sic
0.75861
Log D
-0.172
Sc 0
21
Sc 1
23
Sc 2
35
Type
Other ingredients
Alog P
1.954
Chi 0
15.309
Chi 1
9.93042
Chi 2
9.46507
In Ch I
InChI=1S/C15H8O6/c16-9-5-8-10(14(19)11(9)15(20)21)13(18)7-4-2-1-3-6(7)12(8)17/h1-5,16,19H,(H,20,21)
Mol Wt
284.223
Pmi X
109.234
Energy
28.37
Sc 3 C
10
Sc 3 P
51
Smiles
C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)C(=O)O)O
Zagreb
116
37 Flag
37
Chi 3 C
1.77685
Chi 3 P
8.28746
Chi V 0
10.4531
Chi V 1
5.93789
Chi V 2
4.55084
C Count
15
Kappa 1
15.879
Kappa 2
5.89387
Kappa 3
2.49134
Mol Log P
1.5714
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
71.297
Chi 3 Ch
0
Dipole X
2.64201
Dipole Y
-0.30668
Dipole Z
4e-05
Iac Mean
1.47476
In Ch Ikey
PLDISGVCDWLKQC-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
茜草根
Chi V 3 C
0.60966
Chi V 3 P
3.38201
Es Sum D O
35.736
Es Sum T N
0
E Adj Equ
298.24
E Adj Mag
429.05
Hba Count
3
Hbd Count
2
Iac Total
42.7683
Jurs Rasa
0.47471
Jurs Rncg
0.16922
Jurs Rncs
6.34595
Jurs Rpcg
0.25637
Jurs Rpcs
2.53881
Jurs Rpsa
0.52528
Jurs Sasa
412.117
Jurs Tasa
195.636
Jurs Tpsa
216.48
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
76.5698
Shadow Xz
37.0864
Shadow Yz
22.3302
Shadow Nu
3.88069
Tcm Name2
QIAN CAO GEN
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/7.止血药(25-26)/2.化瘀止血药(5-5)/茜草/Structure/munjistin.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.65974
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
28.63
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.3194
Kappa 2 Am
4.42139
Kappa 3 Am
1.7436
Num Hdonors
3
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
3
Es Count T N
0
Es Sum Aa Ch
6.919
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-2.823
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-2.797
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-282.175
Jurs Dpsa 3
80.3198
Jurs Fnsa 1
0.84234
Jurs Fnsa 2
-1.79171
Jurs Fnsa 3
-0.17432
Jurs Fpsa 1
0.15765
Jurs Fpsa 2
0.18164
Jurs Fpsa 3
0.02057
Jurs Pnsa 1
347.146
Jurs Pnsa 2
-738.391
Jurs Pnsa 3
-71.8386
Jurs Ppsa 1
64.9705
Jurs Ppsa 3
8.48122
Jurs Wnsa 1
143.065
Jurs Wnsa 2
-304.303
Jurs Wnsa 3
-29.6059
Jurs Wpsa 1
26.7754
Jurs Wpsa 3
3.49525
Num Pi Bonds
0
Tcm Name En
Indian Madder Root
Admet Psa 2 D
114.348
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
3
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
6
Num H Donors
3
Admet Alog P98
1.954
Admet Ext Ppb
0.37856
Drug Likeness
0.625
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
3
Es Count S Ch3
0
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
8
Num Ring Bonds
16
Organic Count
21
Rad Of Gyration
3.25183
Shadow Xyfrac
0.69191
Shadow Xzfrac
0.82659
Shadow Yzfrac
0.78306
Strain Energy
31.63
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
284.032
Molecular Sasa
426.622
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.1952
Shadow Ylength
8.38662
Shadow Zlength
3.4002
Admet Bbb Level
4
Isomeric Smiles
C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)C(=O)O)O
Molecular Savol
385.996
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.9889
Admet Solubility
-2.994
Canonical Smiles
C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)C(=O)O)O
Herb Alias Names
478-06-8CCRIS 64441,3-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid1,3-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acidDTXSID50197277SCHEMBL6548219DTXCID601197681,3-dihydroxyanthraquinone-2-carboxylic acid
Minimized Energy
-3.26
Molecular Weight
284.030
Molecular Volume
195.5
Molecular Weight
284.22 g/mol
Molecule Formula
C15H8O6
Num Macro Chains
0
Molecular Formula
C15H8O6
Molecular Formula
C15H8O6
Molecular Formula
C15H8O6
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
203.674
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.374
Admet Ext Hepatotoxic
1.48041
Admet Unknown Alog P98
0
Molecular Surface Area
253.77
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
111.9
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.477
Admet Ext Ppb Applicability#Md
10.8413
Fda Maximum Daily Dose (Fdamdd)
0.016
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.3982
Admet Ext Ppb Applicability#Mdpvalue
0.569608
Molecular Fractional Polar Surface Area
0.44
Admet Ext Hepatotoxic Applicability#Md
9.80267
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.134939
Quantitative Estimate Of Drug Likeness（Qed）
0.625