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Herb: 3Ingredient: 1Target: 4Links: 7
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7157
- Core Entity Id
- 11136
- Source Entity Count
- 1
- Preferred Name
- 5-o-caffeoyl quinic acid butyl ester
- Name En
- Pubchem Id
- 6481825
- Smiles Canonical
- CCCCOC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1
- Molecular Formula
- C20H26O9
- Molecular Weight
- 410.4190
- Inchikey
- VNLREARKISTOAD-CIWUYKSXSA-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/t15-,16-,18-,20+/m1/s1
- Isomeric Smiles
- CCCCOC(=O)[C@@]1(C[C@H]([C@H]([C@@H](C1)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O)O
- Cas Id
- Ob Score
- 8.7737
- 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
- 325.1600
- Alogp
- 1.2140
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5-O-Caffeoyl Quinic Acid Butyl Ester
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5-O-Caffeoyl quinic acid butyl ester
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5-O-Caffeoyl quinic acid butyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-o-caffeoyl quinic acid butyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5-o-caffeoyl quinic acid butyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
灯盏细辛
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DENG ZHAN XI XIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Shortscape Fleabane
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Cyclohexanecarboxylic acid, 3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, butyl ester, (1S,3R,4R,5R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclohexanecarboxylic acid, 3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, butyl ester, (1S,3R,4R,5R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
butyl (1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
butyl (1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
灯盏细辛DENG ZHAN XI XINShortscape FleabaneCyclohexanecarboxylic acid, 3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, butyl ester, (1S,3R,4R,5R)-butyl (1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011842
Npass
NPC212064
Tcmid
291930711
Tcmsp
MOL003093
Sym Map
SMIT05227
Pub Chem
6481825
Tcmbank
TCMBANKIN052849
Etcm Ingredient
5-O-Caffeoyl quinic acid butyl ester
Itcmdb Generated
ITX-INGREDIENT-3B22BB77318AITX-INGREDIENT-B98C2782D30D
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
Type
Other ingredients
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/t15-,16-,18-,20+/m1/s1
Mol Wt
410.4190000000001
Pmi X
185.388
Energy
28.5
Sc 3 C
12
Sc 3 P
51
Smiles
c1(O[H])c([H])c(\C([H])=C([H])\C(=O)O[C@]2([H])C([H])([H])[C@](C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@]2([H])O[H])c([H])c([H])c1O[H]
Zagreb
144
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
Kappa 1
25.2622
Kappa 2
11.5714
Kappa 3
7.2772
Mol Log P
0.6127999999999998
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
101.378
Chi 3 Ch
0
Dipole X
-8.26638
Dipole Y
-3.5571
Dipole Z
-2.2638
Iac Mean
1.469
In Ch Ikey
VNLREARKISTOAD-CIWUYKSXSA-N
Is Chiral
0
Ob Score
8.7736842338.774
Suppress
0
Tcm Name
灯盏细辛
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
0.5635
Jurs Rncg
0.11678
Jurs Rncs
5.25561
Jurs Rpcg
0.22104
Jurs Rpcs
0.64065
Jurs Rpsa
0.43649
Jurs Sasa
645.925
Jurs Tasa
363.98
Jurs Tpsa
281.945
Num Atoms
29
Num Bonds
30
Num Rings
2
Shadow Xy
104.915
Shadow Xz
83.2008
Shadow Yz
37.6438
Shadow Nu
3.96221
Tcm Name2
DENG ZHAN XI XIN
V Adj Equ
311.942
V Adj Mag
354.413
Mol2 Path
/TCM_database/2003_3d_all/1074.mol2
Reference
875
Chi V 3 Ch
0
Dipole Mag
9.27958
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
-373.483
Jurs Dpsa 3
114.219
Jurs Fnsa 1
0.7891
Jurs Fnsa 2
-2.63634
Jurs Fnsa 3
-0.16352
Jurs Fpsa 1
0.21089
Jurs Fpsa 2
0.27973
Jurs Fpsa 3
0.01331
Jurs Pnsa 1
509.704
Jurs Pnsa 2
-1702.88
Jurs Pnsa 3
-105.618
Jurs Ppsa 1
136.221
Jurs Ppsa 3
8.60105
Jurs Wnsa 1
329.231
Jurs Wnsa 2
-1099.93
Jurs Wnsa 3
-68.2212
Jurs Wpsa 1
87.9884
Jurs Wpsa 3
5.55563
Num Pi Bonds
0
Tcm Name En
Shortscape Fleabane
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
5.38127
Shadow Xyfrac
0.4856
Shadow Xzfrac
0.6641
Shadow Yzfrac
0.69035
Strain Energy
25.22
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
22.28
Shadow Ylength
9.69707
Shadow Zlength
5.62312
Admet Bbb Level
4
Isomeric Smiles
CCCCOC(=O)[C@@]1(C[C@H]([C@H]([C@@H](C1)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O)O
Molecular Savol
539.747
Molecule Weight
410.46
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
butyl (1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylateCyclohexanecarboxylic acid, 3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, butyl ester, (1S,3R,4R,5R)-
Minimized Energy
3.28
Molecular Weight
410.160
Molecular Volume
325.16
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)
0.039
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