Relationship Network
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Herb: 9Ingredient: 1Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 40935
- Core Entity Id
- 83946
- Source Entity Count
- 1
- Preferred Name
- chlorogenetic acid
- Name En
- Pubchem Id
- 94854309
- 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-QZEHQLEWSA-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
- 262.3900
- Alogp
- -0.3400
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
chlorogenetic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
chlorogenetic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN002762
Etcm Ingredient
chlorogenetic acidchlorogenetic,acid
Itcmdb Generated
ITX-INGREDIENT-4CBEEA29B90DITX-INGREDIENT-8A504AFA3DD3ITX-INGREDIENT-ECE770AC4056
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
Alog P
-0.34
Chi 0
18.7756
Chi 1
11.6197
Chi 2
11.3653
Pmi X
130.192
Energy
22.45
Sc 3 C
12
Sc 3 P
46
Smiles
c1(O[H])c(O[H])c([H])c(\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])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
Alog P Mr
82.736
Chi 3 Ch
0
Dipole X
-6.42119
Dipole Y
5.58447
Dipole Z
0.24025
Iac Mean
1.52886
Is Chiral
0
Tcm Name
连翘
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
0.37885
Jurs Rncg
0.12161
Jurs Rncs
5.52475
Jurs Rpcg
0.22931
Jurs Rpcs
0.55385
Jurs Rpsa
0.62114
Jurs Sasa
538.696
Jurs Tasa
204.09
Jurs Tpsa
334.606
Num Atoms
25
Num Bonds
26
Num Rings
2
Shadow Xy
85.5462
Shadow Xz
62.0212
Shadow Yz
34.7387
Shadow Nu
2.7817
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)/连翘/structure/chlorogenetic acid.mol2
Chi V 3 Ch
0
Dipole Mag
8.51326
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
-329.051
Jurs Dpsa 3
122.506
Jurs Fnsa 1
0.80541
Jurs Fnsa 2
-2.58412
Jurs Fnsa 3
-0.21507
Jurs Fpsa 1
0.19458
Jurs Fpsa 2
0.24657
Jurs Fpsa 3
0.01234
Jurs Pnsa 1
433.874
Jurs Pnsa 2
-1392.05
Jurs Pnsa 3
-115.857
Jurs Ppsa 1
104.822
Jurs Ppsa 3
6.64937
Jurs Wnsa 1
233.726
Jurs Wnsa 2
-749.892
Jurs Wnsa 3
-62.4115
Jurs Wpsa 1
56.4674
Jurs Wpsa 3
3.58199
Num Pi Bonds
0
Tcm Name En
Forsythia suspense
Level1 Name
2.清热药(64-64)
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
4.5939
Shadow Xyfrac
0.61196
Shadow Xzfrac
0.62063
Shadow Yzfrac
0.69126
Strain Energy
21.35
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
16.6727
Shadow Ylength
8.38434
Shadow Zlength
5.99372
Level1 Name En
heat-clearing 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
1.1
Molecular Weight
354.100
Molecular Volume
262.39
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)
0.484
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