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Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 52223
- Core Entity Id
- 95234
- Source Entity Count
- 1
- Preferred Name
- 3-O-Caffeoylquinic Acid
- Name En
- Pubchem Id
- 9476
- 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-NCZKRNLISA-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)/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
- 263.7600
- Alogp
- -0.3400
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-O-Caffeoylquinic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-O-caffeoylquinic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-o-caffeoylquinic,acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
绿萼梅(乌梅)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
金银花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Lonicera japonica
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lonicera confuse
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Prunus mume (Sieb.) Sieb. et Zucc.
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
chlorogenic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-o-caffeoylquinic,acid绿萼梅(乌梅)金银花Lonicera japonicaLonicera confusePrunus mume (Sieb.) Sieb. et Zucc.chlorogenic acid2.清热药(64-64)5.理气药(22-22)heat-clearing medicinalqi-regulating medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal
Cross References
Trusted external identifiers retained for this final record.
Pub Chem
9476
Tcmbank
TCMBANKIN044179TCMBANKIN055221
Etcm Ingredient
3-o-caffeoylquinic,acid
Itcmdb Generated
ITX-INGREDIENT-2E4FCFA597A6ITX-INGREDIENT-E36C5DF1B403ITX-INGREDIENT-F9E35F68A536
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
141.725164.041
Energy
26.6842.19
Sc 3 C
12
Sc 3 P
46
Smiles
C1([H])([H])[C@](C(O[H])=O)(O[H])C([H])([H])[C@@]([H])(OC(=O)\C([H])=C([H])\c2c([H])c(O[H])c(O[H])c([H])c2[H])[C@]([H])(O[H])[C@]1([H])O[H]c1(\C([H])=C([H])\C(O[C@]2([H])C([H])([H])[C@](C(O[H])=O)(O[H])C([H])([H])[C@@]([H])(O[H])[C@]2([H])O[H])=O)c([H])c(O[H])c(O[H])c([H])c1[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
v1,v2
Alog P Mr
82.736
Chi 3 Ch
0
Dipole X
-1.753317.36015
Dipole Y
-2.156298.82137
Dipole Z
-2.127151.62123
Iac Mean
1.52886
Is Chiral
0
Suppress
0
Tcm Name
绿萼梅(乌梅)金银花
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
0.363160.37881
Jurs Rncg
0.12161
Jurs Rncs
5.498695.68111
Jurs Rpcg
0.22931
Jurs Rpcs
1.163091.21848
Jurs Rpsa
0.621180.63683
Jurs Sasa
542.584546.676
Jurs Tasa
198.535205.539
Jurs Tpsa
337.045348.141
Num Atoms
25
Num Bonds
26
Num Rings
2
Shadow Xy
89.064190.4538
Shadow Xz
59.63559.7717
Shadow Yz
32.96436.8119
Shadow Nu
2.977633.23905
Tcm Name2
Lonicera japonica
V Adj Equ
258.347
V Adj Mag
296.423
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/金银花/Lonicera japonica/structure/3-O-caffeoylquinic acid.mol2/TCM_database/5.理气药(22-22)/绿萼梅(乌梅)/structure/3-O-caffeoylquinic acid.mol2
Chi V 3 Ch
0
Dipole Mag
7.838999.24204
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
-324.244-337.997
Jurs Dpsa 3
124.107127.166
Jurs Fnsa 1
0.798790.80913
Jurs Fnsa 2
-2.56288-2.59607
Jurs Fnsa 3
-0.2146-0.21824
Jurs Fpsa 1
0.190860.2012
Jurs Fpsa 2
0.241850.25495
Jurs Fpsa 3
0.014130.01437
Jurs Pnsa 1
433.414442.336
Jurs Pnsa 2
-1390.58-1419.2
Jurs Pnsa 3
-116.439-119.305
Jurs Ppsa 1
104.339109.17
Jurs Ppsa 3
7.668367.86073
Jurs Wnsa 1
235.164241.815
Jurs Wnsa 2
-754.505-775.844
Jurs Wnsa 3
-63.1777-65.2214
Jurs Wpsa 1
57.039859.2338
Jurs Wpsa 3
4.160734.29727
Num Pi Bonds
0
Tcm Name En
Lonicera confusePrunus mume (Sieb.) Sieb. et Zucc.
Level1 Name
2.清热药(64-64)5.理气药(22-22)
Level2 Name
3.清热解毒药(30-30)
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
3.932374.05876
Shadow Xyfrac
0.56990.599
Shadow Xzfrac
0.636690.64665
Shadow Yzfrac
0.701390.70707
Strain Energy
26.8126.88
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
16.719217.2831
Shadow Ylength
8.73729.34719
Shadow Zlength
5.335855.61493
Level1 Name En
heat-clearing medicinalqi-regulating medicinal
Level2 Name En
heat-clearing and detoxicating 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
-0.215.38
Molecular Weight
354.100
Molecular Volume
263.76265.48
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)
0.558
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