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Herb: 12Ingredient: 1Links: 12
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30765
- Core Entity Id
- 37376
- Source Entity Count
- 1
- Preferred Name
- Protocatechuic acid-3-glucoside
- Name En
- Pubchem Id
- 11972438
- Smiles Canonical
- C1=CC(=C(C=C1C(=O)O)OC2C(C(C(C(O2)CO)O)O)O)O
- Molecular Formula
- C13H16O9
- Molecular Weight
- 316.2620
- Inchikey
- ZABGRNGGJZBHDJ-BZNQNGANSA-N
- Inchi
- InChI=1S/C13H16O9/c14-4-8-9(16)10(17)11(18)13(22-8)21-7-3-5(12(19)20)1-2-6(7)15/h1-3,8-11,13-18H,4H2,(H,19,20)/t8-,9-,10+,11-,13-/m1/s1
- Isomeric Smiles
- C1=CC(=C(C=C1C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
- Cas Id
- Ob Score
- 11.5140
- Mol Logp
- -1.7309
- Num H Donors
- 6
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3800
- Polar Surface Area
- 156.9100
- Molecular Volume
- 234.9500
- Alogp
- -0.9540
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Protocatechuic Acid-3-Glucoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Protocatechuic acid-3-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Protocatechuic acid-3-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Protocatechuic acid-3-glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Protocatechuic acid-3-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-benzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-benzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
4-hydroxy-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]benzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
A-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:167537
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:167537
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-1053608
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-1053608
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N12865
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N12865
Role
alias
Source
itcmdb_public
Preferred
No
Name
Protocatechuic acid 3-O-
Role
alias
Source
HERB_v2
Preferred
No
Name
Protocatechuic acid 3-O-|A-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Protocatechuic acid 3-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Protocatechuic acid 3-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
protocatechuicacid-3-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
野梨枝叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YE LI ZHI YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CaIIery Pear Branch and Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-benzoic acid4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-benzoic acid4-hydroxy-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]benzoic acidA-D-glucopyranosideCHEBI:167537CS-1053608HY-N12865Protocatechuic acid 3-O-Protocatechuic acid 3-O-|A-D-glucopyranosideProtocatechuic acid 3-glucosideprotocatechuicacid-3-glucoside野梨枝叶YE LI ZHI YECaIIery Pear Branch and Leaf
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040909
Npass
NPC7753
Tcmid
1795231848
Tcmsp
MOL000557
Sym Map
SMIT01013
Pub Chem
11972438
Tcmbank
TCMBANKIN026490TCMBANKIN051474
Etcm Ingredient
Protocatechuic acid-3-glucoside
Itcmdb Generated
ITX-INGREDIENT-D5C5453B2B29ITX-INGREDIENT-35E889508D1E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.75444
Jx
2.09259
Jy
2.25972
Bic
0.78959
Cic
0.70499
Phi
5.21144
Sic
0.84191
Log D
-2.589
Sc 0
22
Sc 1
23
Sc 2
33
Type
Blood ingredients,Other ingredients
Alog P
-0.954
Chi 0
16.4388
Chi 1
10.3454
Chi 2
9.53167
In Ch I
InChI=1S/C13H16O9/c14-4-8-9(16)10(17)11(18)13(22-8)21-7-3-5(12(19)20)1-2-6(7)15/h1-3,8-11,13-18H,4H2,(H,19,20)/t8-,9-,10+,11-,13-/m1/s1
Mol Wt
316.262
Pmi X
175.416
Energy
25.87
Sc 3 C
9
Sc 3 P
43
Smiles
C1=CC(=C(C=C1C(=O)O)OC2C(C(C(C(O2)CO)O)O)O)O
Zagreb
112
Chi 3 C
1.81305
Chi 3 P
8.22704
Chi V 0
11.2339
Chi V 1
6.383
Chi V 2
4.80278
Kappa 1
18.3403
Kappa 2
7.71349
Kappa 3
4.11033
Mol Log P
-1.7309
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
68.635
Chi 3 Ch
0
Dipole X
4.61525
Dipole Y
-0.91006
Dipole Z
0.74527
Iac Mean
1.547
In Ch Ikey
ZABGRNGGJZBHDJ-BZNQNGANSA-N
Is Chiral
0
Ob Score
11.51411.51436511.5143652
Suppress
0
Tcm Name
野梨枝叶
Chi V 3 C
0.66243
Chi V 3 P
3.29833
Es Sum D O
10.89
Es Sum T N
0
E Adj Equ
287.194
E Adj Mag
398.93
Hba Count
3
Hbd Count
5
Iac Total
58.7862
Jurs Rasa
0.35096
Jurs Rncg
0.12138
Jurs Rncs
6.16465
Jurs Rpcg
0.2257
Jurs Rpcs
2.28961
Jurs Rpsa
0.64903
Jurs Sasa
467.962
Jurs Tasa
164.238
Jurs Tpsa
303.725
Num Atoms
22
Num Bonds
23
Num Rings
2
Shadow Xy
83.5122
Shadow Xz
42.6421
Shadow Yz
31.0162
Shadow Nu
3.06575
Tcm Name2
YE LI ZHI YE
V Adj Equ
219.289
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/7059.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
4.76279
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
56.688
Es Sum Ss O
10.271
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.9323
Kappa 2 Am
6.77119
Kappa 3 Am
3.50619
Num Hdonors
6
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
3.249
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.858
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.252
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
-250.106
Jurs Dpsa 3
120.107
Jurs Fnsa 1
0.76722
Jurs Fnsa 2
-2.48753
Jurs Fnsa 3
-0.22779
Jurs Fpsa 1
0.23277
Jurs Fpsa 2
0.2992
Jurs Fpsa 3
0.02887
Jurs Pnsa 1
359.034
Jurs Pnsa 2
-1164.07
Jurs Pnsa 3
-106.594
Jurs Ppsa 1
108.928
Jurs Ppsa 3
13.5129
Jurs Wnsa 1
168.014
Jurs Wnsa 2
-544.741
Jurs Wnsa 3
-49.8822
Jurs Wpsa 1
50.9744
Jurs Wpsa 3
6.32352
Num Pi Bonds
0
Tcm Name En
CaIIery Pear Branch and Leaf
Admet Psa 2 D
160.054
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.633
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.525
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
9
Num H Donors
6
Admet Alog P98
-0.954
Admet Ext Ppb
-16.9999
Drug Likeness
0.38
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
0
Es Count Dss C
1
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 Hacceptors
8
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
12
Organic Count
22
Rad Of Gyration
3.10959
Shadow Xyfrac
0.6695
Shadow Xzfrac
0.77066
Shadow Yzfrac
0.76231
Strain Energy
23.99
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
316.079
Molecular Sasa
466.179
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.0243
Shadow Ylength
9.57719
Shadow Zlength
4.24833
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=C(C=C1C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
Molecular Savol
410.792
Molecule Weight
316.29
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.42435
Admet Solubility
-0.771
Canonical Smiles
C1=CC(=C(C=C1C(=O)O)OC2C(C(C(C(O2)CO)O)O)O)O
Herb Alias Names
Protocatechuic acid 3-O-|A-D-glucopyranosideProtocatechuic acid 3-glucosideCHEBI:167537HY-N12865CS-10536084-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
Minimized Energy
1.88
Molecular Weight
316.080
Molecular Volume
234.95
Molecular Weight
316.26 g/mol
Molecule Formula
C13H16O9
Num Macro Chains
0
Molecular Formula
C13H16O9
Molecular Formula
C13H16O9
Molecular Formula
C13H16O9
Num Rotatable Bonds
4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
22
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
268.561
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-0.732
Admet Ext Hepatotoxic
-7.81005
Admet Unknown Alog P98
0
Molecular Surface Area
294.53
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
156.91
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.576
Admet Ext Ppb Applicability#Md
13.9247
Fda Maximum Daily Dose (Fdamdd)
0.001
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.376
Admet Ext Ppb Applicability#Mdpvalue
0.000146
Molecular Fractional Polar Surface Area
0.532
Admet Ext Hepatotoxic Applicability#Md
11.4975
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001132
Quantitative Estimate Of Drug Likeness（Qed）
0.380