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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13238
- Core Entity Id
- 17881
- Source Entity Count
- 1
- Preferred Name
- Butyl chlorogenate
- Name En
- Pubchem Id
- 12135130
- Smiles Canonical
- CCCCOC(=O)C1(CC(C(C(C1)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O)O
- Molecular Formula
- C20H26O9
- Molecular Weight
- 410.4190
- Inchikey
- VNLREARKISTOAD-SNQQTVKYSA-N
- Inchi
- InChI=1S/C20H26O9/c1-2-3-8-28-19(26)20(27)10-15(23)18(25)16(11-20)29-17(24)7-5-12-4-6-13(21)14(22)9-12/h4-7,9,15-16,18,21-23,25,27H,2-3,8,10-11H2,1H3/b7-5+/t15-,16-,18-,20+/m1/s1
- Isomeric Smiles
- CCCCOC(=O)[C@@]1(C[C@H]([C@H]([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.6128
- Num H Donors
- 5
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1880
- Polar Surface Area
- 153.7500
- Molecular Volume
- 329.2700
- Alogp
- 1.2140
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Butyl chlorogenate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Butyl chlorogenate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Butyl chlorogenate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
集字木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JI ZI MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Racemose Adina
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S,3R,4R,5R)-Butyl 3-(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,4,5-trihydroxycyclohexanecarboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,3R,4R,5R)-Butyl 3-(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,4,5-trihydroxycyclohexanecarboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
132741-56-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
132741-56-1
Role
alias
Source
HERB_v2
Preferred
No
Name
Butylchlorogenate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butylchlorogenate
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1087756
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1087756
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chlorogenic acid butyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Chlorogenic acid butyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclohexanecarboxylic acid, 3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,4,5-trihydroxy-, butyl ester, (1S,3R,4R,5R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclohexanecarboxylic acid, 3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,4,5-trihydroxy-, butyl ester, (1S,3R,4R,5R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID301309462
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID301309462
Role
alias
Source
HERB_v2
Preferred
No
Name
butyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxy-cyclohexanecarboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
butyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxy-cyclohexanecarboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
butyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
butyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-O-caffeoylquinic acid butyl ester
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
金银花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Lonicera japonica; Lonicera hypoglauca; Lonicera confuse
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.
集字木JI ZI MURacemose Adina(1S,3R,4R,5R)-Butyl 3-(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,4,5-trihydroxycyclohexanecarboxylate132741-56-1ButylchlorogenateCHEMBL1087756Chlorogenic acid butyl esterCyclohexanecarboxylic acid, 3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,4,5-trihydroxy-, butyl ester, (1S,3R,4R,5R)-DTXSID301309462butyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxy-cyclohexanecarboxylatebutyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate3-O-caffeoylquinic acid butyl ester金银花Lonicera japonica; Lonicera hypoglauca; Lonicera confuseLonicera 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.
Herb
HBIN019120
Npass
NPC112834
Tcmid
2789
Pub Chem
12135130
Tcmbank
TCMBANKIN030497TCMBANKIN055217
Etcm Ingredient
3-O-caffeoylquinic acid butyl ester
Itcmdb Generated
ITX-INGREDIENT-94E9E43D475CITX-INGREDIENT-5632EB809311
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.11626
Jx
1.93547
Jy
2.058
Bic
0.79619
Cic
0.74171
Phi
8.17134
Sic
0.84732
Log D
1.208
Sc 0
29
Sc 1
30
Sc 2
42
Alog P
1.214
Chi 0
21.6041
Chi 1
13.6577
Chi 2
12.6075
In Ch I
InChI=1S/C20H26O9/c1-2-3-8-28-19(26)20(27)10-15(23)18(25)16(11-20)29-17(24)7-5-12-4-6-13(21)14(22)9-12/h4-7,9,15-16,18,21-23,25,27H,2-3,8,10-11H2,1H3/b7-5+/t15-,16-,18-,20+/m1/s1
Mol Wt
410.4190000000001
Pmi X
296.038
Energy
42.61
Sc 3 C
12
Sc 3 P
51
Smiles
C1([H])([H])[C@](C(OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[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]
Zagreb
144
37 Flag
37
Chi 3 C
2.56573
Chi 3 P
10.068
Chi V 0
16.0234
Chi V 1
9.32418
Chi V 2
7.04406
C Count
20
Kappa 1
25.2622
Kappa 2
11.5714
Kappa 3
7.2772
Mol Log P
0.6127999999999998
N Count
0
O Count
9
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
101.378
Chi 3 Ch
0
Dipole X
6.77182
Dipole Y
-1.58164
Dipole Z
1.87602
Iac Mean
1.469
In Ch Ikey
VNLREARKISTOAD-SNQQTVKYSA-N
Is Chiral
0
Tcm Name
集字木
Chi V 3 C
0.99772
Chi V 3 P
4.65071
Es Sum D O
24.253
Es Sum T N
0
E Adj Equ
402.749
E Adj Mag
536.955
Hba Count
4
Hbd Count
4
Iac Total
80.7955
Jurs Rasa
0.54148
Jurs Rncg
0.11678
Jurs Rncs
5.45583
Jurs Rpcg
0.22104
Jurs Rpcs
0.69404
Jurs Rpsa
0.45851
Jurs Sasa
646.761
Jurs Tasa
350.213
Jurs Tpsa
296.548
Num Atoms
29
Num Bonds
30
Num Rings
2
Shadow Xy
108.598
Shadow Xz
73.0539
Shadow Yz
45.5566
Shadow Nu
3.5774
Tcm Name2
JI ZI MU
V Adj Equ
311.942
V Adj Mag
354.413
Mol2 Path
/TCM_database/2007_3d_all/02789.mol2
Reference
4723
Chi V 3 Ch
0
Dipole Mag
7.20267
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
49.382
Es Sum Ss O
10.113
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
23.3004
Kappa 2 Am
10.1702
Kappa 3 Am
6.2475
Num Hdonors
5
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
3.914
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.274
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.315
Es Sum Dss C
-1.829
Es Sum S Ch3
1.908
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-395.09
Jurs Dpsa 3
118.871
Jurs Fnsa 1
0.80543
Jurs Fnsa 2
-2.6909
Jurs Fnsa 3
-0.17068
Jurs Fpsa 1
0.19456
Jurs Fpsa 2
0.25807
Jurs Fpsa 3
0.01312
Jurs Pnsa 1
520.925
Jurs Pnsa 2
-1740.36
Jurs Pnsa 3
-110.384
Jurs Ppsa 1
125.835
Jurs Ppsa 3
8.48772
Jurs Wnsa 1
336.914
Jurs Wnsa 2
-1125.6
Jurs Wnsa 3
-71.3918
Jurs Wpsa 1
81.3852
Jurs Wpsa 3
5.48952
Num Pi Bonds
0
Tcm Name En
Racemose Adina
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
156.539
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
5
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.662
Es Sum Ss Nh2
0
Es Sum Sss Ch
-4.288
Es Sum Sss Nh
0
Es Sum Ssss C
-2.08
Es Sum Ssss N
0
Nplus O Count
9
Num H Donors
5
Admet Alog P98
1.214
Admet Ext Ppb
-6.12334
Drug Likeness
0.188
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
1
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
9
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
12
Organic Count
29
Rad Of Gyration
4.21163
Shadow Xyfrac
0.43657
Shadow Xzfrac
0.61767
Shadow Yzfrac
0.65517
Strain Energy
25.85
Es Count Ss Ch2
5
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
410.158
Molecular Sasa
616.607
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
20.5696
Shadow Ylength
12.0931
Shadow Zlength
5.74986
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
4
Isomeric Smiles
CCCCOC(=O)[C@@]1(C[C@H]([C@H]([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O)O
Molecular Savol
539.747
Num Atom Classes
29
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.68425
Admet Solubility
-2.062
Canonical Smiles
CCCCOC(=O)C1(CC(C(C(C1)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O)O
Herb Alias Names
132741-56-1Chlorogenic acid butyl esterbutyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylateCyclohexanecarboxylic acid, 3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,4,5-trihydroxy-, butyl ester, (1S,3R,4R,5R)-Butylchlorogenate(1S,3R,4R,5R)-Butyl 3-(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,4,5-trihydroxycyclohexanecarboxylatebutyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxy-cyclohexanecarboxylateCHEMBL1087756DTXSID301309462
Minimized Energy
16.76
Molecular Weight
410.160
Molecular Volume
329.27
Molecular Weight
410.415
Num Macro Chains
0
Molecular Formula
C20H26O9
Molecular Formula
C20H26O9
Molecular Formula
C20H26O9
Num Rotatable Bonds
7
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
29
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
9
Molecular Polar Sasa
259.899
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.811
Admet Ext Hepatotoxic
-10.729
Admet Unknown Alog P98
0
Molecular Surface Area
413.79
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
9
Molecular Polar Surface Area
153.75
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.421
Admet Ext Ppb Applicability#Md
17.5448
Fda Maximum Daily Dose (Fdamdd)
0.806
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.4628
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.371
Admet Ext Hepatotoxic Applicability#Md
11.3323
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0001
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.002043
Quantitative Estimate Of Drug Likeness（Qed）
0.188