ITCMDBv1
IngredientID 49428

2,2'-[Benzene-1,4-diylbis(methanediyloxybenzene-4,1-diyl)]bis(oxoacetic acid)

C24H18O8

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
49428
Core Entity Id
92439
Source Entity Count
1
Preferred Name
2,2'-[Benzene-1,4-diylbis(methanediyloxybenzene-4,1-diyl)]bis(oxoacetic acid)
Name En
Pubchem Id
10252345
Smiles Canonical
O=C(O)C(=O)c1ccc(OCc2ccc(COc3ccc(C(=O)C(=O)O)cc3)cc2)cc1
Molecular Formula
C24H18O8
Molecular Weight
434.3950
Inchikey
HNHFGJRWYYEILT-UHFFFAOYSA-N
Inchi
InChI=1S/C24H18O8/c25-21(23(27)28)17-5-9-19(10-6-17)31-13-15-1-2-16(4-3-15)14-32-20-11-7-18(8-12-20)22(26)24(29)30/h1-12H,13-14H2,(H,27,28)(H,29,30)
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
3.9950
Num H Donors
2
Num H Acceptors
8
Num Rotatable Bonds
10
Drug Likeness
Polar Surface Area
127.2000
Molecular Volume
315.5500
Alogp
3.9950

Names

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

Name
2,2'-[Benzene-1,4-diylbis(methanediyloxybenzene-4,1-diyl)]bis(oxoacetic acid)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,2'-[Benzene-1,4-diylbis(methanediyloxybenzene-4,1-diyl)]bis(oxoacetic acid)
Role
preferred
Source
ETCM_v2
Preferred
Yes

Cross References

Trusted external identifiers retained for this final record.

Tcmbank
TCMBANKIN031587
Etcm Ingredient
2,2'-[Benzene-1,4-diylbis(methanediyloxybenzene-4,1-diyl)]bis(oxoacetic acid)
Itcmdb Generated
ITX-INGREDIENT-AAF9B855EF54ITX-INGREDIENT-D498F26401DC

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.65563
Jx
1.44799
Jy
1.51202
Bic
0.47809
Cic
2.34436
Phi
7.47871
Sic
0.53112
Log D
1.089
Sc 0
32
Sc 1
34
Sc 2
46
Alog P
3.995
Chi 0
23.0872
Chi 1
15.3294
Chi 2
13.8093
Pmi X
72.0656
Energy
49.24
Sc 3 C
10
Sc 3 P
56
Smiles
c1([H])c([H])c(OC([H])([H])c2c([H])c([H])c(C([H])([H])Oc3c([H])c([H])c(C(C(=O)O[H])=O)c([H])c3[H])c([H])c2[H])c([H])c([H])c1C(C(=O)O[H])=O
Zagreb
160
37 Flag
37
Chi 3 C
2.20139
Chi 3 P
11.3057
Chi V 0
16.6863
Chi V 1
9.42051
Chi V 2
6.71115
C Count
24
Kappa 1
26.6021
Kappa 2
13.1853
Kappa 3
8.3227
N Count
0
O Count
8
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
112.605
Chi 3 Ch
0
Dipole X
-0.08209
Dipole Y
0.04924
Dipole Z
5e-05
Iac Mean
1.4619
Is Chiral
0
Tcm Name
矮地茶
Chi V 3 C
0.7318
Chi V 3 P
4.45547
Es Sum D O
44.16
Es Sum T N
0
E Adj Equ
463.226
E Adj Mag
600.168
Hba Count
6
Hbd Count
0
Iac Total
73.0951
Jurs Rasa
0.55546
Jurs Rncg
0.11387
Jurs Rncs
1.29332
Jurs Rpcg
0.21498
Jurs Rpcs
2.3366
Jurs Rpsa
0.44453
Jurs Sasa
697.448
Jurs Tasa
387.408
Jurs Tpsa
310.04
Num Atoms
32
Num Bonds
34
Num Rings
3
Shadow Xy
124.946
Shadow Xz
76.449
Shadow Yz
17.0608
Shadow Nu
7.78951
V Adj Equ
360.824
V Adj Mag
413.947
Mol2 Path
/TCM_database/9.化痰止咳平喘药(34-34)/3.止咳平喘药(11-11)/矮地茶/Structure/2,2'-[Benzene-1,4-diylbis(methanediyloxybenzene-4,1-diyl)]bis(oxoacetic acid).mol2
Chi V 3 Ch
0
Dipole Mag
0.09572
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
17.419
Es Sum Ss O
11.288
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.8561
Kappa 2 Am
10.4707
Kappa 3 Am
6.3385
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
4
Es Count T N
0
Es Sum Aa Ch
19.22
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.968
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-4.959
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
-489.252
Jurs Dpsa 3
110.764
Jurs Fnsa 1
0.85074
Jurs Fnsa 2
-2.55069
Jurs Fnsa 3
-0.13664
Jurs Fpsa 1
0.14925
Jurs Fpsa 2
0.23008
Jurs Fpsa 3
0.02218
Jurs Pnsa 1
593.35
Jurs Pnsa 2
-1778.97
Jurs Pnsa 3
-95.2938
Jurs Ppsa 1
104.098
Jurs Ppsa 3
15.4706
Jurs Wnsa 1
413.831
Jurs Wnsa 2
-1240.74
Jurs Wnsa 3
-66.4625
Jurs Wpsa 1
72.6028
Jurs Wpsa 3
10.7899
Num Pi Bonds
0
Tcm Name En
AI DI CHA
Level1 Name
9.化痰止咳平喘药(34-34)
Level2 Name
3.止咳平喘药(11-11)
Admet Psa 2 D
128.694
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.568
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
8
Num H Donors
2
Admet Alog P98
3.995
Admet Ext Ppb
1.47152
Es Count Aa Ch
12
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
4
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 Fragments
1
Num Hydrogens
18
Num Ring Bonds
18
Organic Count
32
Rad Of Gyration
6.63002
Shadow Xyfrac
0.71542
Shadow Xzfrac
0.84878
Shadow Yzfrac
0.76094
Strain Energy
52.52
Es Count Ss Ch2
2
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
434.1
Molecular Sasa
648.595
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
26.4875
Shadow Ylength
6.59351
Shadow Zlength
3.4004
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
cough-suppressing and panting-calming medicinal
Admet Bbb Level
4
Molecular Savol
579.819
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.06446
Admet Solubility
-4.003
Minimized Energy
-3.28
Molecular Weight
434.100
Molecular Volume
315.55
Molecular Weight
434.395
Num Macro Chains
0
Molecular Formula
C24H18O8
Molecular Formula
C24H18O8
Num Aromatic Bonds
18
Num Aromatic Rings
3
Num Explicit Atoms
32
Num Explicit Bonds
34
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
10
Molecular Polar Sasa
207.073
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-6.881
Admet Ext Hepatotoxic
-1.11678
Admet Unknown Alog P98
0
Molecular Surface Area
421.42
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
127.2
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.319
Admet Ext Ppb Applicability#Md
10.0067
Fda Maximum Daily Dose (Fdamdd)
0.003
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.3697
Admet Ext Ppb Applicability#Mdpvalue
0.903064
Molecular Fractional Polar Surface Area
0.301
Admet Ext Hepatotoxic Applicability#Md
9.65868
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001306
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.176593
Quantitative Estimate Of Drug Likeness（Qed）
0.367