ITCMDBv1
IngredientID 19004

Evernic acid

C17H16O7

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Herb: 3Ingredient: 1Target: 8Links: 11
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
19004
Core Entity Id
24302
Source Entity Count
1
Preferred Name
Evernic acid
Name En
Pubchem Id
10829
Smiles Canonical
CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)O)O)O)OC
Molecular Formula
C17H16O7
Molecular Weight
332.3080
Inchikey
GODLCSLPZIBRMG-UHFFFAOYSA-N
Inchi
InChI=1S/C17H16O7/c1-8-5-11(7-12(18)14(8)16(20)21)24-17(22)15-9(2)4-10(23-3)6-13(15)19/h4-7,18-19H,1-3H3,(H,20,21)
Isomeric Smiles
CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)O)O)O)OC
Cas Id
Ob Score
Mol Logp
2.6406
Num H Donors
3
Num H Acceptors
6
Num Rotatable Bonds
4
Drug Likeness
0.5820
Polar Surface Area
113.2900
Molecular Volume
249.3600
Alogp
3.3630

Names

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

Name
Evernic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Evernic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
evernic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-6-methylbenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-6-methylbenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2EQ5W5403J
Role
alias
Source
itcmdb_public
Preferred
No
Name
2EQ5W5403J
Role
alias
Source
HERB_v2
Preferred
No
Name
537-09-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
537-09-7
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 2227186
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 2227186
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid, 2-hydroxy-4-((2-hydroxy-4-methoxy-6-methylbenzoyl)oxy)-6-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid, 2-hydroxy-4-((2-hydroxy-4-methoxy-6-methylbenzoyl)oxy)-6-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 208-658-2
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 208-658-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 81164
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-81164
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-2EQ5W5403J
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-2EQ5W5403J
Role
alias
Source
itcmdb_public
Preferred
No
Name
evernicacid
Role
alias
Source
TCMBank
Preferred
No
Name
小喇叭
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIAO LA BA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Verticillate Cladonia
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-6-methylbenzoic acid2EQ5W5403J537-09-7BRN 2227186Benzoic acid, 2-hydroxy-4-((2-hydroxy-4-methoxy-6-methylbenzoyl)oxy)-6-methyl-EINECS 208-658-2NSC 81164NSC-81164UNII-2EQ5W5403Jevernicacid小喇叭XIAO LA BAVerticillate Cladonia

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN026255
Npass
NPC95123
Tcmid
257297660
Tcm Id
4417
Pub Chem
10829
Tcmbank
TCMBANKIN013241TCMBANKIN052443
Itcmdb Generated
ITX-INGREDIENT-1A9F1162700F

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.18456
Jx
2.26124
Jy
2.39079
Bic
0.6313
Cic
1.4004
Phi
5.22627
Sic
0.69456
Log D
1.885
Sc 0
24
Sc 1
25
Sc 2
36
Alog P
3.363
Chi 0
18.0161
Chi 1
11.2393
Chi 2
10.6039
In Ch I
InChI=1S/C17H16O7/c1-8-5-11(7-12(18)14(8)16(20)21)24-17(22)15-9(2)4-10(23-3)6-13(15)19/h4-7,18-19H,1-3H3,(H,20,21)
Mol Wt
332.308
Pmi X
97.176
Energy
40.85
Sc 3 C
10
Sc 3 P
46
Smiles
CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)O)O)O)OC
Zagreb
122
Chi 3 C
2.14231
Chi 3 P
8.15806
Chi V 0
13.284
Chi V 1
6.90909
Chi V 2
5.16739
Kappa 1
20.3136
Kappa 2
8.5895
Kappa 3
4.8034
Mol Log P
2.640640000000002
Sc 3 Ch
0
Alog P Mr
84.055
Chi 3 Ch
0
Dipole X
0.05557
Dipole Y
0.47543
Dipole Z
0.0005
Iac Mean
1.49346
In Ch Ikey
GODLCSLPZIBRMG-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
小喇叭
Chi V 3 C
0.76616
Chi V 3 P
3.44068
Es Sum D O
23.31
Es Sum T N
0
E Adj Equ
322.128
E Adj Mag
444.235
Hba Count
4
Hbd Count
2
Iac Total
59.7388
Jurs Rasa
0.57893
Jurs Rncg
0.15058
Jurs Rncs
5.38894
Jurs Rpcg
0.26441
Jurs Rpcs
2.29909
Jurs Rpsa
0.42106
Jurs Sasa
516.899
Jurs Tasa
299.251
Jurs Tpsa
217.648
Num Atoms
24
Num Bonds
25
Num Rings
2
Shadow Xy
94.0954
Shadow Xz
48.5236
Shadow Yz
24.1354
Shadow Nu
5.02791
Tcm Name2
XIAO LA BA
V Adj Equ
245.213
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/3022.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.47867
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
28.742
Es Sum Ss O
10.134
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.9264
Kappa 2 Am
6.99695
Kappa 3 Am
3.75056
Num Hdonors
3
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
5.188
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.092
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-2.124
Es Sum S Ch3
4.507
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-277.305
Jurs Dpsa 3
81.1278
Jurs Fnsa 1
0.76823
Jurs Fnsa 2
-1.83639
Jurs Fnsa 3
-0.13499
Jurs Fpsa 1
0.23176
Jurs Fpsa 2
0.26355
Jurs Fpsa 3
0.02197
Jurs Pnsa 1
397.102
Jurs Pnsa 2
-949.224
Jurs Pnsa 3
-69.7712
Jurs Ppsa 1
119.797
Jurs Ppsa 3
11.3566
Jurs Wnsa 1
205.261
Jurs Wnsa 2
-490.653
Jurs Wnsa 3
-36.0647
Jurs Wpsa 1
61.9229
Jurs Wpsa 3
5.87019
Num Pi Bonds
0
Tcm Name En
Verticillate Cladonia
Admet Psa 2 D
114.908
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
2
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
7
Num H Donors
3
Admet Alog P98
3.363
Admet Ext Ppb
0.354121
Drug Likeness
0.582
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
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
3
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
6
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
12
Organic Count
24
Rad Of Gyration
3.87364
Shadow Xyfrac
0.62658
Shadow Xzfrac
0.83462
Shadow Yzfrac
0.80808
Strain Energy
36.17
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
332.09
Molecular Sasa
517.79
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.0972
Shadow Ylength
8.78341
Shadow Zlength
3.40045
Admet Bbb Level
4
Isomeric Smiles
CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)O)O)O)OC
Molecular Savol
459.5
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.98561
Admet Solubility
-3.935
Canonical Smiles
CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)O)O)O)OC
Herb Alias Names
537-09-7NSC 81164EINECS 208-658-22-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-6-methylbenzoic acidUNII-2EQ5W5403JBRN 22271862EQ5W5403JNSC-81164Benzoic acid, 2-hydroxy-4-((2-hydroxy-4-methoxy-6-methylbenzoyl)oxy)-6-methyl-
Minimized Energy
4.68
Molecular Volume
249.36
Molecular Weight
332.3 g/mol
Num Macro Chains
0
Molecular Formula
C17H16O7
Molecular Formula
C17H16O7
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
24
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
188.896
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-3.312
Admet Ext Hepatotoxic
4.01394
Admet Unknown Alog P98
0
Molecular Surface Area
337.52
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
113.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.364
Admet Ext Ppb Applicability#Md
10.867
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.4737
Admet Ext Ppb Applicability#Mdpvalue
0.55624
Molecular Fractional Polar Surface Area
0.335
Admet Ext Hepatotoxic Applicability#Md
12.3907
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000001
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000031