Relationship Network
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Herb: 1Ingredient: 1Target: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 43220
- Core Entity Id
- 86231
- Source Entity Count
- 1
- Preferred Name
- 1,5-O-dicaffeoyl quinic acid
- Name En
- Pubchem Id
- 162839440
- Smiles Canonical
- O=C(/C=C/c1ccc(O)c(O)c1)OC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/c2cccc(O)c2O)C1
- Molecular Formula
- C25H24O12
- Molecular Weight
- 516.4510
- Inchikey
- VGSYGMBASLAVBO-AUFICEHMSA-N
- Inchi
- InChI=1S/C25H24O12/c26-15-7-4-13(10-17(15)28)5-8-21(31)37-24(34)25(35)11-18(29)23(33)19(12-25)36-20(30)9-6-14-2-1-3-16(27)22(14)32/h1-10,18-19,23,26-29,32-33,35H,11-12H2/b8-5+,9-6+/t18-,19-,23+,25-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 1.3180
- Num H Donors
- 7
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 9
- Drug Likeness
- Polar Surface Area
- 211.2700
- Molecular Volume
- 388.6100
- Alogp
- 1.3180
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1,5-O-dicaffeoyl quinic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,5-O-dicaffeoyl quinic acid
Role
preferred
Source
TCMBank
Preferred
Yes
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
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
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.
金银花Lonicera japonicaLonicera confuse2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN010721
Etcm Ingredient
1,5-O-dicaffeoyl quinic acid
Itcmdb Generated
ITX-INGREDIENT-49282BED8F82ITX-INGREDIENT-76ABE7CBA268
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.9696
Jx
1.57275
Jy
1.67159
Bic
0.70335
Cic
1.23984
Phi
8.93528
Sic
0.762
Log D
1.271
Sc 0
37
Sc 1
39
Sc 2
56
Alog P
1.318
Chi 0
27.3277
Chi 1
17.3906
Chi 2
16.5573
Pmi X
605.117
Energy
59.85
Sc 3 C
16
Sc 3 P
69
Smiles
C1([H])([H])[C@](C(OC(\C([H])=C([H])\c2c([H])c(O[H])c(O[H])c([H])c2[H])=O)=O)(O[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])OC(=O)\C([H])=C([H])\c3c([H])c([H])c([H])c(O[H])c3O[H]
Zagreb
190
37 Flag
37
Chi 3 C
3.44922
Chi 3 P
13.489
Chi V 0
19.0915
Chi V 1
10.8386
Chi V 2
8.31145
C Count
25
Kappa 1
31.5266
Kappa 2
14.0625
Kappa 3
8.74102
N Count
0
O Count
12
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
126.054
Chi 3 Ch
0
Dipole X
0.48944
Dipole Y
-0.34789
Dipole Z
1.09802
Iac Mean
1.51835
Is Chiral
0
Tcm Name
金银花
Chi V 3 C
1.24961
Chi V 3 P
5.55786
Es Sum D O
36.764
Es Sum T N
0
E Adj Equ
576.987
E Adj Mag
762.424
Hba Count
5
Hbd Count
6
Iac Total
92.6199
Jurs Rasa
0.47115
Jurs Rncg
0.09117
Jurs Rncs
4.31776
Jurs Rpcg
0.16709
Jurs Rpcs
0.52465
Jurs Rpsa
0.52884
Jurs Sasa
761.252
Jurs Tasa
358.666
Jurs Tpsa
402.586
Num Atoms
37
Num Bonds
39
Num Rings
3
Shadow Xy
138.042
Shadow Xz
79.7306
Shadow Yz
47.7435
Shadow Nu
4.22474
Tcm Name2
Lonicera japonica
V Adj Equ
431.675
V Adj Mag
490.261
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/金银花/Lonicera japonica/structure/1,5-O-dicaffeoyl quinic acid.mol2
Chi V 3 Ch
0
Dipole Mag
1.25149
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
69.093
Es Sum Ss O
9.661
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
28.1461
Kappa 2 Am
11.746
Kappa 3 Am
7.07942
Num Chains
12
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
3
Es Count T N
0
Es Sum Aa Ch
7.709
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.361
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.955
Es Sum Dss C
-3.718
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
-457.895
Jurs Dpsa 3
154.071
Jurs Fnsa 1
0.80075
Jurs Fnsa 2
-3.4269
Jurs Fnsa 3
-0.18662
Jurs Fpsa 1
0.19924
Jurs Fpsa 2
0.35877
Jurs Fpsa 3
0.01577
Jurs Pnsa 1
609.574
Jurs Pnsa 2
-2608.73
Jurs Pnsa 3
-142.063
Jurs Ppsa 1
151.678
Jurs Ppsa 3
12.0079
Jurs Wnsa 1
464.039
Jurs Wnsa 2
-1985.9
Jurs Wnsa 3
-108.145
Jurs Wpsa 1
115.466
Jurs Wpsa 3
9.14108
Num Pi Bonds
0
Tcm Name En
Lonicera confuse
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
215.471
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
7
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-1.416
Es Sum Ss Nh2
0
Es Sum Sss Ch
-4.952
Es Sum Sss Nh
0
Es Sum Ssss C
-2.489
Es Sum Ssss N
0
Nplus O Count
12
Num H Donors
7
Admet Alog P98
1.318
Admet Ext Ppb
-5.83902
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
3
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
24
Num Ring Bonds
18
Organic Count
37
Rad Of Gyration
5.23238
Shadow Xyfrac
0.4318
Shadow Xzfrac
0.61599
Shadow Yzfrac
0.63095
Strain Energy
44.3
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
516.127
Molecular Sasa
709.134
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
23.3843
Shadow Ylength
13.6708
Shadow Zlength
5.53507
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
4
Molecular Savol
631.467
Num Atom Classes
37
Num Bridge Bonds
0
Num H Acceptors
12
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.47314
Admet Solubility
-3.688
Minimized Energy
15.55
Molecular Weight
516.130
Molecular Volume
388.61
Molecular Weight
516.451
Num Macro Chains
0
Molecular Formula
C25H24O12
Molecular Formula
C25H24O12
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
37
Num Explicit Bonds
39
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
9
Molecular Polar Sasa
357.741
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-3.713
Admet Ext Hepatotoxic
-6.24075
Admet Unknown Alog P98
0
Molecular Surface Area
489.11
Num Explicit Hydrogens
0
Num H Donors Lipinski
7
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
12
Molecular Polar Surface Area
211.27
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.504
Admet Ext Ppb Applicability#Md
17.6854
Fda Maximum Daily Dose (Fdamdd)
0.107
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.6994
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.431
Admet Ext Hepatotoxic Applicability#Md
12.0624
Admet Ext Cyp2 D6 Applicability#Mdpvalue
4e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000125
Quantitative Estimate Of Drug Likeness（Qed）
0.121