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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39768
- Core Entity Id
- 76391
- Source Entity Count
- 1
- Preferred Name
- 1-o-vanilloyl-beta-d-glucose
- Name En
- Pubchem Id
- 14132344
- Smiles Canonical
- COC1=C(C=CC(=C1)C(=O)OC2C(C(C(C(O2)CO)O)O)O)O
- Molecular Formula
- C14H18O9
- Molecular Weight
- 330.2890
- Inchikey
- YROOZUQRTLHXIO-DIACKHNESA-N
- Inchi
- InChI=1S/C14H18O9/c1-21-8-4-6(2-3-7(8)16)13(20)23-14-12(19)11(18)10(17)9(5-15)22-14/h2-4,9-12,14-19H,5H2,1H3/t9-,10-,11+,12-,14+/m1/s1
- Isomeric Smiles
- COC1=C(C=CC(=C1)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.6425
- Num H Donors
- 5
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4100
- Polar Surface Area
- 145.9100
- Molecular Volume
- 245.2400
- Alogp
- -0.7290
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-O-vanilloyl-beta-D-glucose
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-o-vanilloyl-beta-d-glucose
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-o-vanilloyl-beta-d-glucose
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-O-(4-hydroxy-3-methoxybenzoyl)-beta-D-glucopyranose
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-O-(4-hydroxy-3-methoxybenzoyl)-beta-D-glucopyranose
Role
alias
Source
HERB_v2
Preferred
No
Name
1-O-(4-hydroxy-3-methoxybenzoyl)-beta-D-glucose
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-O-(4-hydroxy-3-methoxybenzoyl)-beta-D-glucose
Role
alias
Source
HERB_v2
Preferred
No
Name
1-O-vanilloyl-β-D-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
68985-14-8
Role
alias
Source
HERB_v2
Preferred
No
Name
68985-14-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
C20470
Role
alias
Source
HERB_v2
Preferred
No
Name
C20470
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:71512
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:71512
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27139670
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27139670
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vanilloyl glucose
Role
alias
Source
HERB_v2
Preferred
No
Name
Vanilloyl glucose
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-hydroxy-3-methoxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-hydroxy-3-methoxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
vanillic acid beta -D-glucopyranosyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
砂仁
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Villous amomum fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-O-(4-hydroxy-3-methoxybenzoyl)-beta-D-glucopyranose1-O-(4-hydroxy-3-methoxybenzoyl)-beta-D-glucose1-O-vanilloyl-β-D-glucoside68985-14-8C20470CHEBI:71512Q27139670Vanilloyl glucose[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-hydroxy-3-methoxybenzoatevanillic acid beta -D-glucopyranosyl ester砂仁Villous amomum fruit
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002935HBIN002936
Tcmid
2231938962
Pub Chem
14132344
Tcmbank
TCMBANKIN061563TCMBANKIN000976
Etcm Ingredient
vanillic acid beta -D-glucopyranosyl ester
Itcmdb Generated
ITX-INGREDIENT-33B6E4023AF5ITX-INGREDIENT-D1295233EF4C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.84922
Jx
1.99738
Jy
2.16564
Bic
0.80069
Cic
0.67433
Phi
5.78506
Sic
0.85092
Log D
-0.867
Sc 0
23
Sc 1
24
Sc 2
34
Alog P
-0.729
Chi 0
17.1459
Chi 1
10.8834
Chi 2
9.67319
In Ch I
InChI=1S/C14H18O9/c1-21-8-4-6(2-3-7(8)16)13(20)23-14-12(19)11(18)10(17)9(5-15)22-14/h2-4,9-12,14-19H,5H2,1H3/t9-,10-,11+,12-,14+/m1/s1
Mol Wt
330.289
Pmi X
148.584
Energy
17.26
Sc 3 C
9
Sc 3 P
45
Smiles
COC1=C(C=CC(=C1)C(=O)OC2C(C(C(C(O2)CO)O)O)O)O
Zagreb
116
37 Flag
37
Chi 3 C
1.71542
Chi 3 P
8.68238
Chi V 0
12.195
Chi V 1
6.77177
Chi V 2
4.98921
C Count
14
Kappa 1
19.3264
Kappa 2
8.39273
Kappa 3
4.34567
Mol Log P
-1.6425
N Count
0
O Count
9
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
73.404
Chi 3 Ch
0
Dipole X
-0.01589
Dipole Y
1.45622
Dipole Z
-0.27549
Iac Mean
1.53094
In Ch Ikey
YROOZUQRTLHXIO-DIACKHNESA-N
Is Chiral
0
Tcm Name
砂仁
Chi V 3 C
0.65845
Chi V 3 P
3.48706
Es Sum D O
12.063
Es Sum T N
0
E Adj Equ
301.678
E Adj Mag
413.947
Hba Count
4
Hbd Count
5
Iac Total
62.7687
Jurs Rasa
0.45186
Jurs Rncg
0.1219
Jurs Rncs
5.59029
Jurs Rpcg
0.22155
Jurs Rpcs
1.60534
Jurs Rpsa
0.54813
Jurs Sasa
501.904
Jurs Tasa
226.793
Jurs Tpsa
275.111
Num Atoms
23
Num Bonds
24
Num Rings
2
Shadow Xy
87.9762
Shadow Xz
47.8133
Shadow Yz
31.7492
Shadow Nu
3.35152
V Adj Equ
232.192
V Adj Mag
268.078
Mol2 Path
/TCM_database/16.化湿药(9-9)/砂仁/Structure/vanillic acid beta -D-glucopyranosyl ester.mol2
Chi V 3 Ch
0
Dipole Mag
1.48213
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
47.634
Es Sum Ss O
14.886
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.9166
Kappa 2 Am
7.42643
Kappa 3 Am
3.73665
Num Hdonors
5
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
3.716
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.11
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.91
Es Sum S Ch3
1.307
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-176.327
Jurs Dpsa 3
114.535
Jurs Fnsa 1
0.67565
Jurs Fnsa 2
-2.18128
Jurs Fnsa 3
-0.19964
Jurs Fpsa 1
0.32434
Jurs Fpsa 2
0.4322
Jurs Fpsa 3
0.02856
Jurs Pnsa 1
339.116
Jurs Pnsa 2
-1094.79
Jurs Pnsa 3
-100.197
Jurs Ppsa 1
162.789
Jurs Ppsa 3
14.3376
Jurs Wnsa 1
170.204
Jurs Wnsa 2
-549.479
Jurs Wnsa 3
-50.2895
Jurs Wpsa 1
81.7043
Jurs Wpsa 3
7.19612
Num Pi Bonds
0
Tcm Name En
Villous amomum fruit
Level1 Name
16.化湿药(9-9)
Admet Psa 2 D
148.168
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
3
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
-7.625
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
9
Num H Donors
5
Admet Alog P98
-0.729
Admet Ext Ppb
-15.9888
Drug Likeness
0.41
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
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
18
Num Ring Bonds
12
Organic Count
23
Rad Of Gyration
3.31285
Shadow Xyfrac
0.62083
Shadow Xzfrac
0.71652
Shadow Yzfrac
0.7509
Strain Energy
20.41
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
330.095
Molecular Sasa
492.73
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.9548
Shadow Ylength
9.47565
Shadow Zlength
4.46209
Level1 Name En
dampness-resolving medicinal
Admet Bbb Level
4
Isomeric Smiles
COC1=C(C=CC(=C1)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
Molecular Savol
432.478
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.71835
Admet Solubility
-0.845
Canonical Smiles
COC1=C(C=CC(=C1)C(=O)OC2C(C(C(C(O2)CO)O)O)O)O
Herb Alias Names
CHEBI:715121-O-(4-hydroxy-3-methoxybenzoyl)-beta-D-glucopyranose[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-hydroxy-3-methoxybenzoateVanilloyl glucose((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) 4-hydroxy-3-methoxybenzoate68985-14-8C204701-O-(4-hydroxy-3-methoxybenzoyl)-beta-D-glucoseQ27139670
Minimized Energy
-3.15
Molecular Weight
330.100
Molecular Volume
245.24
Molecular Weight
330.29 g/mol
Num Macro Chains
0
Molecular Formula
C14H18O9
Molecular Formula
C14H18O9
Molecular Formula
C14H18O9
Num Rotatable Bonds
4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
23
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
239.09
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-1.118
Admet Ext Hepatotoxic
-9.07198
Admet Unknown Alog P98
0
Molecular Surface Area
318.6
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
9
Molecular Polar Surface Area
145.91
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.485
Admet Ext Ppb Applicability#Md
13.8799
Fda Maximum Daily Dose (Fdamdd)
0.003
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.8159
Admet Ext Ppb Applicability#Mdpvalue
0.000178
Molecular Fractional Polar Surface Area
0.457
Admet Ext Hepatotoxic Applicability#Md
11.4166
Admet Ext Cyp2 D6 Applicability#Mdpvalue
3e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001516
Quantitative Estimate Of Drug Likeness（Qed）
0.410