ITCMDBv1
IngredientID 14219

Chicoric acid

C22H18O12

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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 3Ingredient: 1Reference: 6Target: 12Links: 21
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
14219
Core Entity Id
18972
Source Entity Count
1
Preferred Name
Chicoric acid
Name En
Pubchem Id
5281764
Smiles Canonical
O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](C(=O)O)[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O
Molecular Formula
C22H18O12
Molecular Weight
474.3740
Inchikey
YDDGKXBLOXEEMN-IABMMNSOSA-N
Inchi
InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+/t19-,20-/m1/s1
Isomeric Smiles
C1=CC(=C(C=C1/C=C/C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)/C=C/C2=CC(=C(C=C2)O)O)C(=O)O)O)O
Cas Id
Ob Score
Mol Logp
1.2284
Num H Donors
6
Num H Acceptors
10
Num Rotatable Bonds
9
Drug Likeness
0.1720
Polar Surface Area
208.1100
Molecular Volume
342.6500
Alogp
2.3900

Names

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

Name
Chicoric acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Chicoric acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Chicoric acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Chicoric acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
菊苣
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JU QU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Chicory
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Chicoric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Chicoric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-L-Chicoric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R)-2,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]butanedioic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R)-2,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]butanedioic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
6537-80-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
6537-80-0
Role
alias
Source
HERB_v2
Preferred
No
Name
70831-56-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
70831-56-0
Role
alias
Source
HERB_v2
Preferred
No
Name
Cichoric Acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Cichoric Acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Chicoric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Cichoric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Cichoric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
dicaffeoyltartaric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
dicaffeoyltartaric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
chicoricacid
Role
alias
Source
TCMBank
Preferred
No
Name
cichoric acid
Role
alias
Source
TCMBank
Preferred
No
Name
dicaffeoylt artaric acid
Role
alias
Source
TCMBank
Preferred
No
Name
l-chicoric acid
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

菊苣JU QUCommon Chicory(-)-Chicoric acid(-)-L-Chicoric acid(2R,3R)-2,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]butanedioic acid6537-80-070831-56-0Cichoric AcidL-Chicoric acidL-Cichoric aciddicaffeoyltartaric acidchicoricaciddicaffeoylt artaric acid

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN020288HBIN020526HBIN023637HBIN032815
Npass
NPC217052
Tcmid
30766351833208
Tcm Id
1320513206132071397213973184091841018411
Pub Chem
5281764
Tcmbank
TCMBANKIN052355TCMBANKIN058115
Etcm Ingredient
Chicoric acid
Itcmdb Generated
ITX-INGREDIENT-B90B468A54EDITX-INGREDIENT-BA5BDC88A346

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.33717
Jx
2.00302
Jy
2.1448
Bic
0.60079
Cic
1.75028
Phi
9.31966
Sic
0.65596
Log D
0.338
Sc 0
34
Sc 1
35
Sc 2
48
Alog P
2.39
Chi 0
25.4135
Chi 1
15.9721
Chi 2
14.9195
In Ch I
InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+/t19-,20-/m1/s1
Mol Wt
474.3740000000001
Pmi X
650.417
Energy
41.05
Sc 3 C
12
Sc 3 P
56
Smiles
C(=O)(\C([H])=C([H])\c1c([H])c([H])c(O[H])c(O[H])c1[H])O[C@]([H])([C@@]([H])(C(=O)O[H])OC(=O)\C([H])=C([H])\c2c([H])c([H])c(O[H])c(O[H])c2[H])C(=O)O[H]
Zagreb
166
Chi 3 C
2.86723
Chi 3 P
11.1606
Chi V 0
17.061
Chi V 1
9.2459
Chi V 2
6.55442
Kappa 1
30.2253
Kappa 2
14.6667
Kappa 3
10.1224
Mol Log P
1.228399999999999
Sc 3 Ch
0
Alog P Mr
112.275
Chi 3 Ch
0
Dipole X
13.8516
Dipole Y
-4.59068
Dipole Z
-2.34749
Iac Mean
1.54302
In Ch Ikey
YDDGKXBLOXEEMN-IABMMNSOSA-N
Is Chiral
0
Tcm Name
菊苣
Chi V 3 C
0.78836
Chi V 3 P
4.07067
Es Sum D O
46.943
Es Sum T N
0
E Adj Equ
485.59
E Adj Mag
632.156
Hba Count
6
Hbd Count
4
Iac Total
80.2372
Jurs Rasa
0.41274
Jurs Rncg
0.08776
Jurs Rncs
4.13776
Jurs Rpcg
0.1486
Jurs Rpcs
0.78964
Jurs Rpsa
0.58725
Jurs Sasa
715.085
Jurs Tasa
295.145
Jurs Tpsa
419.94
Num Atoms
34
Num Bonds
35
Num Rings
2
Shadow Xy
122.395
Shadow Xz
76.6973
Shadow Yz
48.2368
Shadow Nu
3.47594
Tcm Name2
JU QU
V Adj Equ
381.062
V Adj Mag
429.05
Mol2 Path
/TCM_database/2003_3d_all/1347.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
14.7801
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
55.931
Es Sum Ss O
9.246
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
26.5317
Kappa 2 Am
11.943
Kappa 3 Am
7.98237
Num Hdonors
6
Num Chains
11
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
4
Es Count T N
0
Es Sum Aa Ch
7.08
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.322
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.662
Es Sum Dss C
-6.4
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
-513.169
Jurs Dpsa 3
148.462
Jurs Fnsa 1
0.85881
Jurs Fnsa 2
-3.50486
Jurs Fnsa 3
-0.19231
Jurs Fpsa 1
0.14118
Jurs Fpsa 2
0.277
Jurs Fpsa 3
0.0153
Jurs Pnsa 1
614.127
Jurs Pnsa 2
-2506.27
Jurs Pnsa 3
-137.516
Jurs Ppsa 1
100.958
Jurs Ppsa 3
10.9455
Jurs Wnsa 1
439.153
Jurs Wnsa 2
-1792.2
Jurs Wnsa 3
-98.3359
Jurs Wpsa 1
72.1935
Jurs Wpsa 3
7.82697
Num Pi Bonds
0
Tcm Name En
Common Chicory
Admet Psa 2 D
211.956
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
6
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
-4.81
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
12
Num H Donors
6
Admet Alog P98
2.39
Admet Ext Ppb
-2.3982
Drug Likeness
0.172
Es Count Aa Ch
6
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
4
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 Hacceptors
10
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
12
Organic Count
34
Rad Of Gyration
5.87951
Shadow Xyfrac
0.45857
Shadow Xzfrac
0.61987
Shadow Yzfrac
0.6282
Strain Energy
39.98
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
474.08
Molecular Sasa
665.9
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
20.7384
Shadow Ylength
12.8699
Shadow Zlength
5.96626
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=C(C=C1/C=C/C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)/C=C/C2=CC(=C(C=C2)O)O)C(=O)O)O)O
Molecular Savol
597.928
Num Atom Classes
34
Num Bridge Bonds
0
Num H Acceptors
12
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.25003
Admet Solubility
-4.321
Canonical Smiles
C1=CC(=C(C=C1C=CC(=O)OC(C(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)C(=O)O)O)O
Herb Alias Names
Cichoric AcidL-Chicoric acid70831-56-06537-80-0(-)-Chicoric aciddicaffeoyltartaric acid(2R,3R)-2,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]butanedioic acid(-)-L-Chicoric acidL-Cichoric acid
Minimized Energy
1.07
Molecular Weight
474.080
Molecular Volume
342.65
Molecular Weight
474.371
Num Macro Chains
0
Molecular Formula
C22H18O12
Molecular Formula
C22H18O12
Molecular Formula
C22H18O12
Num Rotatable Bonds
9
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
34
Num Explicit Bonds
35
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
11
Molecular Polar Sasa
349.079
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-5.06
Admet Ext Hepatotoxic
-7.08939
Admet Unknown Alog P98
0
Molecular Surface Area
449.47
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
2
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
12
Molecular Polar Surface Area
208.11
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.524
Admet Ext Ppb Applicability#Md
13.4803
Fda Maximum Daily Dose (Fdamdd)
0.011
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.2589
Admet Ext Ppb Applicability#Mdpvalue
0.000951
Molecular Fractional Polar Surface Area
0.463
Admet Ext Hepatotoxic Applicability#Md
10.5231
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000164
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.025233
Quantitative Estimate Of Drug Likeness（Qed）
0.172