Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 2Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 45562
- Core Entity Id
- 88573
- Source Entity Count
- 1
- Preferred Name
- 3- Caffeoylquinic Acid
- Name En
- Pubchem Id
- 5280633
- Smiles Canonical
- O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1O
- Molecular Formula
- C16H18O9
- Molecular Weight
- 354.3090
- Inchikey
- CWVRJTMFETXNAD-NXLLHMKUSA-N
- Inchi
- InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -0.3400
- Num H Donors
- 6
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 5
- Drug Likeness
- Polar Surface Area
- 164.7500
- Molecular Volume
- 268.9100
- Alogp
- -0.3400
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3- Caffeoylquinic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3- Caffeoylquinic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-caffeoylquinic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-caffeoylquinic,acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
青蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Artemisia annua
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
5.清虚热药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
deficiency heatclearing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
3-O-caffeoylquinic acid, chlorogenic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
苍耳子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Xanthium sibiricum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.发散风寒药(16-16)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-caffeoylquinic acid3-caffeoylquinic,acid青蒿Artemisia annua2.清热药(64-64)heat-clearing medicinal5.清虚热药(5-5)deficiency heatclearing medicinal3-O-caffeoylquinic acid, chlorogenic acid苍耳子Xanthium sibiricum1.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersing
Cross References
Trusted external identifiers retained for this final record.
Sym Map
SMIT21068
Tcmbank
TCMBANKIN018815TCMBANKIN003285
Etcm Ingredient
3-caffeoylquinic acid3-caffeoylquinic,acid
Itcmdb Generated
ITX-INGREDIENT-02E2EAF96AE4ITX-INGREDIENT-1F992198D6A7ITX-INGREDIENT-2120CF7C9E26ITX-INGREDIENT-A1B5898CBF7DITX-INGREDIENT-13C685C89517
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.73366
Jx
1.96507
Jy
2.08947
Bic
0.74673
Cic
0.91019
Phi
5.80295
Sic
0.804
Log D
-1.82
Sc 0
25
Sc 1
26
Sc 2
38
Type
Other ingredients
Alog P
-0.34
Chi 0
18.7756
Chi 1
11.6197
Chi 2
11.3653
Pmi X
146.914
Energy
40.37
Sc 3 C
12
Sc 3 P
46
Smiles
C1([H])([H])[C@](C(O[H])=O)(O[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])OC(=O)\C([H])=C([H])\c(c([H])c(O[H])c2O[H])c([H])c2[H]
Zagreb
128
37 Flag
37
Chi 3 C
2.65028
Chi 3 P
9.03138
Chi V 0
12.941
Chi V 1
7.34788
Chi V 2
5.85974
C Count
16
Kappa 1
21.3018
Kappa 2
8.79224
Kappa 3
5.4896
N Count
0
O Count
9
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
82.736
Chi 3 Ch
0
Dipole X
-2.38466
Dipole Y
-5.17073
Dipole Z
1.09983
Iac Mean
1.52886
Is Chiral
0
Suppress
0
Tcm Name
青蒿
Chi V 3 C
1.00169
Chi V 3 P
3.93779
Es Sum D O
22.915
Es Sum T N
0
E Adj Equ
342.861
E Adj Mag
474.842
Hba Count
3
Hbd Count
4
Iac Total
65.7414
Jurs Rasa
0.38097
Jurs Rncg
0.12161
Jurs Rncs
5.81141
Jurs Rpcg
0.22931
Jurs Rpcs
0.99694
Jurs Rpsa
0.61902
Jurs Sasa
543.316
Jurs Tasa
206.988
Jurs Tpsa
336.328
Num Atoms
25
Num Bonds
26
Num Rings
2
Shadow Xy
91.1774
Shadow Xz
56.7911
Shadow Yz
32.13
Shadow Nu
3.06435
V Adj Equ
258.347
V Adj Mag
296.423
Mol2 Path
/TCM_database/2.清热药(64-64)/5.清虚热药(5-5)/青蒿/structure/3-caffeoylquinic acid.mol2
Chi V 3 Ch
0
Dipole Mag
5.79936
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
57.029
Es Sum Ss O
4.924
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.3461
Kappa 2 Am
7.49886
Kappa 3 Am
4.55454
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
3.83
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.335
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.218
Es Sum Dss C
-2.535
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
-325.942
Jurs Dpsa 3
125.091
Jurs Fnsa 1
0.79995
Jurs Fnsa 2
-2.56661
Jurs Fnsa 3
-0.21539
Jurs Fpsa 1
0.20004
Jurs Fpsa 2
0.25348
Jurs Fpsa 3
0.01485
Jurs Pnsa 1
434.629
Jurs Pnsa 2
-1394.47
Jurs Pnsa 3
-117.023
Jurs Ppsa 1
108.687
Jurs Ppsa 3
8.06846
Jurs Wnsa 1
236.141
Jurs Wnsa 2
-757.64
Jurs Wnsa 3
-63.5804
Jurs Wpsa 1
59.0512
Jurs Wpsa 3
4.38372
Num Pi Bonds
0
Tcm Name En
Artemisia annua
Level1 Name
2.清热药(64-64)
Level2 Name
5.清虚热药(5-5)
Admet Psa 2 D
168.424
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-1.153
Es Sum Ss Nh2
0
Es Sum Sss Ch
-4.505
Es Sum Sss Nh
0
Es Sum Ssss C
-2.31
Es Sum Ssss N
0
Nplus O Count
9
Num H Donors
6
Admet Alog P98
-0.34
Admet Ext Ppb
-6.70039
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
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 Fragments
1
Num Hydrogens
18
Num Ring Bonds
12
Organic Count
25
Rad Of Gyration
4.07539
Shadow Xyfrac
0.61296
Shadow Xzfrac
0.62882
Shadow Yzfrac
0.6619
Strain Energy
25.73
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
354.095
Molecular Sasa
515.717
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.6358
Shadow Ylength
8.94147
Shadow Zlength
5.42882
Level1 Name En
heat-clearing medicinal
Level2 Name En
deficiency heatclearing medicinal
Admet Bbb Level
4
Molecular Savol
456.526
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.10652
Admet Solubility
-1.261
Minimized Energy
14.64
Molecular Weight
354.100
Molecular Volume
268.91
Molecular Weight
354.309
Num Macro Chains
0
Molecular Formula
C16H18O9
Molecular Formula
C16H18O9
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
25
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
289.37
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-1.8
Admet Ext Hepatotoxic
-6.61985
Admet Unknown Alog P98
0
Molecular Surface Area
338.25
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
9
Molecular Polar Surface Area
164.75
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.561
Admet Ext Ppb Applicability#Md
17.4792
Fda Maximum Daily Dose (Fdamdd)
0.019
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.6967
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.487
Admet Ext Hepatotoxic Applicability#Md
12.0886
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00062
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000112
Quantitative Estimate Of Drug Likeness（Qed）
0.234