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Herb: 2Ingredient: 1Target: 6Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18633
- Core Entity Id
- 23888
- Source Entity Count
- 1
- Preferred Name
- Esen
- Name En
- Pubchem Id
- 6811
- Smiles Canonical
- C1=CC=C2C(=C1)C(=O)OC2=O
- Molecular Formula
- C8H4O3
- Molecular Weight
- 148.1170
- Inchikey
- LGRFSURHDFAFJT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H
- Isomeric Smiles
- C1=CC=C2C(=C1)C(=O)OC2=O
- Cas Id
- 85-44-9
- Ob Score
- 47.3129
- Mol Logp
- 0.9972
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4070
- Polar Surface Area
- 43.3700
- Molecular Volume
- 101.8700
- Alogp
- 1.3030
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
ESEN
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Esen
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Esen
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Esen
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,3-Dioxophthalan
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-Dioxophthalan
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Isobenzofurandione
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Isobenzofurandione
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-Phthalandione
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Phthalandione
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Benzofuran-1,3-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Benzofuran-1,3-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
85-44-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
85-44-9
Role
alias
Source
HERB_v2
Preferred
No
Name
Isobenzofuran-1,3-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
Isobenzofuran-1,3-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
PHTHALIC ANHYDRIDE
Role
alias
Source
HERB_v2
Preferred
No
Name
PHTHALIC ANHYDRIDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phthalic acid anhydride
Role
alias
Source
HERB_v2
Preferred
No
Name
Phthalic acid anhydride
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phthalsaeureanhydrid
Role
alias
Source
HERB_v2
Preferred
No
Name
Phthalsaeureanhydrid
Role
alias
Source
itcmdb_public
Preferred
No
Name
o-Phthalic acid anhydride
Role
alias
Source
HERB_v2
Preferred
No
Name
o-Phthalic acid anhydride
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phthalicanhydride
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
phthalicanhydride
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2-Benzenedicarboxylic acid anhydride
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-Benzenedicarboxylic anhydride
Role
alias
Source
TCMBank
Preferred
No
Name
1,3-Isobenzofurandione, oxidized
Role
alias
Source
TCMBank
Preferred
No
Name
125733_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
2-benzofuran-1,3-dione
Role
alias
Source
TCMBank
Preferred
No
Name
320064_SIAL
Role
alias
Source
TCMBank
Preferred
No
Name
39363-63-8
Role
alias
Source
TCMBank
Preferred
No
Name
68411-80-3
Role
alias
Source
TCMBank
Preferred
No
Name
80020_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-04869
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-189608
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-189618
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-189620
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-189621
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS189615
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS189616
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS189619
Role
alias
Source
TCMBank
Preferred
No
Name
Anhydrid kyseliny ftalove [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
Anhydride phtalique
Role
alias
Source
TCMBank
Preferred
No
Name
Anhydride phtalique [French]
Role
alias
Source
TCMBank
Preferred
No
Name
Anidride ftalica
Role
alias
Source
TCMBank
Preferred
No
Name
Anidride ftalica [Italian]
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 519
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:36605
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 201-607-5
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 270-149-6
Role
alias
Source
TCMBank
Preferred
No
Name
Ftaalzuuranhydride
Role
alias
Source
TCMBank
Preferred
No
Name
Ftaalzuuranhydride [Dutch]
Role
alias
Source
TCMBank
Preferred
No
Name
Ftalanhydrid [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
Ftalowy bezwodnik
Role
alias
Source
TCMBank
Preferred
No
Name
Ftalowy bezwodnik [Polish]
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 4012
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4
Role
alias
Source
TCMBank
Preferred
No
Name
Isobenzofuran, 1,3-dihydro-1,3-dioxo-
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091060-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCI-C03601
Role
alias
Source
TCMBank
Preferred
No
Name
NSC10431
Role
alias
Source
TCMBank
Preferred
No
Name
Phthalandione
Role
alias
Source
TCMBank
Preferred
No
Name
Phthalic anhydride (molten)
Role
alias
Source
TCMBank
Preferred
No
Name
Phthalic anhydride treated BSA
Role
alias
Source
TCMBank
Preferred
No
Name
Phthalic anhydride treated HSA
Role
alias
Source
TCMBank
Preferred
No
Name
Phthalic anhydride treated bovine serum albumin
Role
alias
Source
TCMBank
Preferred
No
Name
Phthalic anhydride treated casein I
Role
alias
Source
TCMBank
Preferred
No
Name
Phthalic anhydride treated casein II
Role
alias
Source
TCMBank
Preferred
No
Name
Phthalic anhydride treated gelatin
Role
alias
Source
TCMBank
Preferred
No
Name
Phthalic anhydride treated human serum albumin
Role
alias
Source
TCMBank
Preferred
No
Name
Phthalic anhydride treated rabbit serum albumin
Role
alias
Source
TCMBank
Preferred
No
Name
Phthalic anhydride treated-reduced and alkylated BSA
Role
alias
Source
TCMBank
Preferred
No
Name
Phthalic anhydride treated-reduced and alkylated bovine serum albumin
Role
alias
Source
TCMBank
Preferred
No
Name
Phthalic anhydride with >0.05% maleic anhydride [UN2214] [Corrosive]
Role
alias
Source
TCMBank
Preferred
No
Name
Phthalic anhydride, oxidized
Role
alias
Source
TCMBank
Preferred
No
Name
Phthalsaeureanhydrid [German]
Role
alias
Source
TCMBank
Preferred
No
Name
RCRA waste no. U190
Role
alias
Source
TCMBank
Preferred
No
Name
RCRA waste number U190
Role
alias
Source
TCMBank
Preferred
No
Name
Retarder AK
Role
alias
Source
TCMBank
Preferred
No
Name
Retarder ESEN
Role
alias
Source
TCMBank
Preferred
No
Name
Retarder PD
Role
alias
Source
TCMBank
Preferred
No
Name
ST5214459
Role
alias
Source
TCMBank
Preferred
No
Name
TGL 6525
Role
alias
Source
TCMBank
Preferred
No
Name
UN2214
Role
alias
Source
TCMBank
Preferred
No
Name
Vulkalent B
Role
alias
Source
TCMBank
Preferred
No
Name
Vulkalent B/C
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: T56 BVOVJ
Role
alias
Source
TCMBank
Preferred
No
Name
Wiltrol P
Role
alias
Source
TCMBank
Preferred
No
Name
isobenzofuran-1,3-quinone
Role
alias
Source
TCMBank
Preferred
No
Name
phtalic anhydride
Role
alias
Source
TCMBank
Preferred
No
Name
phthalic anhydride
Role
alias
Source
TCMBank
Preferred
No
Name
phthalic acid anhydride
Role
preferred
Source
TCMBank
Preferred
Yes
Name
当归
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Chinese AngeIica
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Angelica sinensis
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
3.补血药 (6-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,3-Dioxophthalan1,3-Isobenzofurandione1,3-Phthalandione2-Benzofuran-1,3-dione85-44-9Isobenzofuran-1,3-dionePHTHALIC ANHYDRIDEPhthalic acid anhydridePhthalsaeureanhydrido-Phthalic acid anhydridePhthalicanhydride1,2-Benzenedicarboxylic acid anhydride1,2-Benzenedicarboxylic anhydride1,3-Isobenzofurandione, oxidized125733_ALDRICH320064_SIAL39363-63-868411-80-380020_FLUKAAI3-04869AIDS-189608AIDS-189618AIDS-189620AIDS-189621AIDS189615AIDS189616AIDS189619Anhydrid kyseliny ftalove [Czech]Anhydride phtaliqueAnhydride phtalique [French]Anidride ftalicaAnidride ftalica [Italian]CCRIS 519CHEBI:36605EINECS 201-607-5EINECS 270-149-6FtaalzuuranhydrideFtaalzuuranhydride [Dutch]Ftalanhydrid [Czech]Ftalowy bezwodnikFtalowy bezwodnik [Polish]HSDB 4012InChI=1/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4Isobenzofuran, 1,3-dihydro-1,3-dioxo-NCGC00091060-01NCI-C03601NSC10431PhthalandionePhthalic anhydride (molten)Phthalic anhydride treated BSAPhthalic anhydride treated HSAPhthalic anhydride treated bovine serum albuminPhthalic anhydride treated casein IPhthalic anhydride treated casein IIPhthalic anhydride treated gelatinPhthalic anhydride treated human serum albuminPhthalic anhydride treated rabbit serum albuminPhthalic anhydride treated-reduced and alkylated BSAPhthalic anhydride treated-reduced and alkylated bovine serum albuminPhthalic anhydride with >0.05% maleic anhydride [UN2214] [Corrosive]Phthalic anhydride, oxidizedPhthalsaeureanhydrid [German]RCRA waste no. U190RCRA waste number U190Retarder AKRetarder ESENRetarder PDST5214459TGL 6525UN2214Vulkalent BVulkalent B/CWLN: T56 BVOVJWiltrol Pisobenzofuran-1,3-quinonephtalic anhydride当归Chinese AngeIicaAngelica sinensis13.补虚药(60-62)tonifying and replenishing medicinal3.补血药 (6-7)blood-tonifying medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
85-44-9
Herb
HBIN025801HBIN039662
Npass
NPC45613
Tcmid
1719031799
Tcmsp
MOL008250
Sym Map
SMIT09564SMIT17204
Pub Chem
68112761400
Tcmbank
TCMBANKIN058392TCMBANKIN052524
Etcm Ingredient
ESEN
Itcmdb Generated
ITX-INGREDIENT-E6E39E9F312EITX-INGREDIENT-FEABD39FD991
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.55034
Jx
2.59592
Jy
2.72688
Bic
0.62394
Cic
0.90909
Phi
1.13549
Sic
0.73721
Log D
1.303
Sc 0
11
Sc 1
12
Sc 2
17
Type
Other ingredients
Alog P
1.303
Chi 0
7.84493
Chi 1
5.28769
Chi 2
4.80243
In Ch I
InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H
Mol Wt
148.117
Pmi X
44.7873
Cas Id
85-44-9
Energy
36.18
Sc 3 C
4
Sc 3 P
23
Smiles
C1=CC=C2C(=C1)C(=O)OC2=O
Zagreb
58
37 Flag
37
Chi 3 C
0.74357
Chi 3 P
4.08023
Chi V 0
5.53414
Chi V 1
3.14384
Chi V 2
2.22256
C Count
8
Kappa 1
7.63888
Kappa 2
2.80276
Kappa 3
1.20982
Mol Log P
0.9972
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
36.369
Chi 3 Ch
0
Dipole X
-0.33735
Dipole Y
-0.19484
Dipole Z
-0.00017
Iac Mean
1.45656
In Ch Ikey
LGRFSURHDFAFJT-UHFFFAOYSA-N
Is Chiral
0
Ob Score
47.31294747.313
Suppress
0
Tcm Name
当归
Admet Bbb
-0.44
Chi V 3 C
0.22767
Chi V 3 P
1.55228
Es Sum D O
21.665
Es Sum T N
0
E Adj Equ
113.546
E Adj Mag
172.974
Hba Count
3
Hbd Count
0
Iac Total
21.8485
Jurs Rasa
0.49485
Jurs Rncg
0.26678
Jurs Rncs
12.806
Jurs Rpcg
0.41597
Jurs Rpcs
4.32019
Jurs Rpsa
0.50514
Jurs Sasa
283.081
Jurs Tasa
140.085
Jurs Tpsa
142.996
Num Atoms
11
Num Bonds
12
Num Rings
2
Shadow Xy
41.4449
Shadow Xz
20.7873
Shadow Yz
20.062
Shadow Nu
2.29537
Tcm Name2
Chinese AngeIica
V Adj Equ
86.9518
V Adj Mag
110.039
Mol2 Path
/TCM_database/13.补虚药(60-62)/3.补血药 (6-7)/当归/structure/3D/phthalic acid anhydride.mol2
Chi V 3 Ch
0
Dipole Mag
0.38956
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
0
Es Sum Ss O
4.353
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.24431
Kappa 2 Am
2.00028
Kappa 3 Am
0.78207
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
6.53
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.717
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.101
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
-223.183
Jurs Dpsa 3
45.1626
Jurs Fnsa 1
0.8942
Jurs Fnsa 2
-0.87181
Jurs Fnsa 3
-0.1365
Jurs Fpsa 1
0.10579
Jurs Fpsa 2
0.0766
Jurs Fpsa 3
0.02304
Jurs Pnsa 1
253.132
Jurs Pnsa 2
-246.79
Jurs Pnsa 3
-38.6381
Jurs Ppsa 1
29.9492
Jurs Ppsa 3
6.52453
Jurs Wnsa 1
71.6569
Jurs Wnsa 2
-69.8618
Jurs Wnsa 3
-10.9377
Jurs Wpsa 1
8.47806
Jurs Wpsa 3
1.84697
Num Pi Bonds
0
Tcm Name En
Angelica sinensis
Level1 Name
13.补虚药(60-62)
Level2 Name
3.补血药 (6-7)
Admet Psa 2 D
43.531
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
0
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
3
Num H Donors
0
Admet Alog P98
1.303
Admet Ext Ppb
-1.26248
Drug Likeness
0.407
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
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
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
3
Num Fragments
1
Num Hydrogens
4
Num Ring Bonds
10
Organic Count
11
Rad Of Gyration
1.89019
Shadow Xyfrac
0.69743
Shadow Xzfrac
0.78333
Shadow Yzfrac
0.77492
Strain Energy
20.32
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
148.016
Molecular Sasa
290.414
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
7.80464
Shadow Ylength
7.61401
Shadow Zlength
3.40015
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
blood-tonifying medicinal
Admet Bbb Level
2
Isomeric Smiles
C1=CC=C2C(=C1)C(=O)OC2=O
Molecular Savol
261.339
Molecule Weight
148.12
Num Atom Classes
6
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.91438
Admet Solubility
-2.281
Canonical Smiles
C1=CC=C2C(=C1)C(=O)OC2=O
Herb Alias Names
PHTHALIC ANHYDRIDE85-44-9Isobenzofuran-1,3-dione1,3-Isobenzofurandione2-Benzofuran-1,3-dione1,3-Dioxophthalan1,3-PhthalandionePhthalsaeureanhydrido-Phthalic acid anhydridePhthalic acid anhydride
Minimized Energy
15.86
Molecular Weight
148.020
Molecular Volume
101.87
Molecular Weight
148.11 g/mol
Num Macro Chains
0
Molecular Formula
C8H4O3
Molecular Formula
C8H4O3
Molecular Formula
C8H4O3
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
11
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
76.3604
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.504
Admet Ext Hepatotoxic
-2.17483
Admet Unknown Alog P98
0
Molecular Surface Area
133.53
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
43.37
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.262
Admet Ext Ppb Applicability#Md
10.8023
Fda Maximum Daily Dose (Fdamdd)
0.016
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.963
Admet Ext Ppb Applicability#Mdpvalue
0.58974
Molecular Fractional Polar Surface Area
0.324
Admet Ext Hepatotoxic Applicability#Md
8.77268
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.023703
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.572694
Quantitative Estimate Of Drug Likeness（Qed）
0.407