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Herb: 1Ingredient: 1Target: 7Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7170
- Core Entity Id
- 11152
- Source Entity Count
- 1
- Preferred Name
- 5-o-feruloylquinic,acid
- Name En
- Pubchem Id
- 163072302
- Smiles Canonical
- COc1cc(/C=C/C(=O)O[C@H]2C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]2O)ccc1O
- Molecular Formula
- C17H20O9
- Molecular Weight
- 368.3350
- Inchikey
- RAGZUCNPTLULOL-USZFAQNQSA-N
- Inchi
- InChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,13+,15+,17-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- 19.3100
- Mol Logp
- -0.1150
- Num H Donors
- 5
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 6
- Drug Likeness
- Polar Surface Area
- 153.7500
- Molecular Volume
- 279.8800
- Alogp
- -0.1150
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5-O-Feruloylquinic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
5-O-Feruloylquinic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5-O-feruloylquinic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5-o-feruloylquinic,acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5-o-feruloylquinic,acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-o-feruloylquinic,acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
黄柏
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Phellodendron chinense
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
2.清热燥湿药(10-10)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and dampness-drying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5-O-Feruloylquinic Acid黄柏Phellodendron chinense2.清热药(64-64)heat-clearing medicinal2.清热燥湿药(10-10)heat-clearing and dampness-drying medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011856
Tcmsp
MOL006375
Sym Map
SMIT08012SMIT21757
Tcmbank
TCMBANKIN019014TCMBANKIN022610
Etcm Ingredient
5-O-feruloylquinic acid5-o-feruloylquinic,acid
Itcmdb Generated
ITX-INGREDIENT-711821230285ITX-INGREDIENT-97BCBBA1E1C5ITX-INGREDIENT-E48BA66DBC50ITX-INGREDIENT-E834743212E9
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.02698
Jx
1.97055
Jy
2.10047
Bic
0.7983
Cic
0.67345
Phi
6.36946
Sic
0.85672
Log D
-1.591
Sc 0
26
Sc 1
27
Sc 2
39
Type
Metabolic ingredientsOther ingredients
Alog P
-0.115
Chi 0
19.4828
Chi 1
12.1577
Chi 2
11.5564
Pmi X
143.341
Energy
43.48
Sc 3 C
12
Sc 3 P
48
Smiles
c1(c([H])c([H])c(\C([H])=C([H])\C(O[C@@]([H])(C([H])([H])[C@@](O[H])(C(=O)O[H])C2([H])[H])[C@@]([H])(O[H])[C@]2([H])O[H])=O)c([H])c1OC([H])([H])[H])O[H]
Zagreb
132
37 Flag
37
Chi 3 C
2.58124
Chi 3 P
9.32006
Chi V 0
13.9021
Chi V 1
7.73665
Chi V 2
6.04288
C Count
17
Kappa 1
22.2908
Kappa 2
9.46745
Kappa 3
5.75
N Count
0
O Count
9
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
87.505
Chi 3 Ch
0
Dipole X
-3.75172
Dipole Y
2.68731
Dipole Z
1.66986
Iac Mean
1.51367
Is Chiral
0
Ob Score
19.3119.3103435319.310344
Suppress
0
Tcm Name
黄柏
Chi V 3 C
0.99607
Chi V 3 P
4.1421
Es Sum D O
23.056
Es Sum T N
0
E Adj Equ
357.784
E Adj Mag
490.261
Hba Count
4
Hbd Count
3
Iac Total
69.6291
Jurs Rasa
0.4784
Jurs Rncg
0.12206
Jurs Rncs
4.05434
Jurs Rpcg
0.2213
Jurs Rpcs
0.74831
Jurs Rpsa
0.52159
Jurs Sasa
558.369
Jurs Tasa
267.128
Jurs Tpsa
291.241
Num Atoms
26
Num Bonds
27
Num Rings
2
Shadow Xy
90.9591
Shadow Xz
61.0343
Shadow Yz
35.9018
Shadow Nu
2.87649
V Adj Equ
271.591
V Adj Mag
310.764
Mol2 Path
/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/黄柏/structure/5-O-feruloylquinic acid.mol2
Chi V 3 Ch
0
Dipole Mag
4.90769
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
48.156
Es Sum Ss O
9.922
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.3333
Kappa 2 Am
8.14455
Kappa 3 Am
4.81253
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
4.364
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.653
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.387
Es Sum Dss C
-2.473
Es Sum S Ch3
1.371
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-198.012
Jurs Dpsa 3
110.087
Jurs Fnsa 1
0.67731
Jurs Fnsa 2
-2.16506
Jurs Fnsa 3
-0.17909
Jurs Fpsa 1
0.32268
Jurs Fpsa 2
0.42369
Jurs Fpsa 3
0.01807
Jurs Pnsa 1
378.191
Jurs Pnsa 2
-1208.9
Jurs Pnsa 3
-99.9936
Jurs Ppsa 1
180.179
Jurs Ppsa 3
10.0937
Jurs Wnsa 1
211.17
Jurs Wnsa 2
-675.013
Jurs Wnsa 3
-55.8333
Jurs Wpsa 1
100.606
Jurs Wpsa 3
5.63599
Num Pi Bonds
0
Tcm Name En
Phellodendron chinense
Level1 Name
2.清热药(64-64)
Level2 Name
2.清热燥湿药(10-10)
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
-1.118
Es Sum Ss Nh2
0
Es Sum Sss Ch
-4.445
Es Sum Sss Nh
0
Es Sum Ssss C
-2.295
Es Sum Ssss N
0
Nplus O Count
9
Num H Donors
5
Admet Alog P98
-0.115
Admet Ext Ppb
-4.53738
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 Fragments
1
Num Hydrogens
20
Num Ring Bonds
12
Organic Count
26
Rad Of Gyration
4.56805
Shadow Xyfrac
0.61654
Shadow Xzfrac
0.60155
Shadow Yzfrac
0.7
Strain Energy
25.98
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
368.111
Molecular Sasa
542.267
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.0837
Shadow Ylength
8.63574
Shadow Zlength
5.93907
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and dampness-drying medicinal
Admet Bbb Level
4
Molecular Savol
478.212
Molecule Weight
368.37
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-8.25261
Admet Solubility
-1.318
Minimized Energy
17.5
Molecular Weight
368.110
Molecular Volume
279.88
Molecular Weight
368.335368.37
Num Macro Chains
0
Molecular Formula
C17H20O9
Molecular Formula
C17H20O9
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
26
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
6
Molecular Polar Sasa
259.899
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.327
Admet Ext Hepatotoxic
-7.89136
Admet Unknown Alog P98
0
Molecular Surface Area
362.32
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
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
153.75
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.479
Admet Ext Ppb Applicability#Md
18.375
Fda Maximum Daily Dose (Fdamdd)
0.081
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.0162
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.424
Admet Ext Hepatotoxic Applicability#Md
13.1383
Admet Ext Cyp2 D6 Applicability#Mdpvalue
2.5e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
1e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.347