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Herb: 4Ingredient: 1Links: 4
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 41111
- Core Entity Id
- 84122
- Source Entity Count
- 1
- Preferred Name
- methyl 6-o-galloy-beta-d-glucopyranoside
- Name En
- Pubchem Id
- 78385296
- Smiles Canonical
- COC1OC(COC(=O)c2cc(O)c(O)c(O)c2)C(O)C(O)C1O
- Molecular Formula
- C14H18O10
- Molecular Weight
- 346.2870
- Inchikey
- FNCIIGZVDLRIDE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H18O10/c1-22-14-12(20)11(19)10(18)8(24-14)4-23-13(21)5-2-6(15)9(17)7(16)3-5/h2-3,8,10-12,14-20H,4H2,1H3
- Isomeric Smiles
- Cas Id
- Ob Score
- 44.8477
- Mol Logp
- -0.7880
- Num H Donors
- 6
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 5
- Drug Likeness
- Polar Surface Area
- 166.1400
- Molecular Volume
- 254.8400
- Alogp
- -0.7880
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl 6-O-galloy-beta-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Methyl 6-O-galloy-beta-D-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
钩藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GOU TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sharpleaf Gambirplant
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
methyl-6-O-galloyl-β-D-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
钩藤GOU TENGSharpleaf Gambirplantmethyl-6-O-galloyl-β-D-glucopyranoside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035046
Tcmbank
TCMBANKIN003438TCMBANKIN061904
Etcm Ingredient
Methyl 6-O-galloy-beta-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-277F93200E90ITX-INGREDIENT-99EF14837647
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.7406
Jx
1.90446
Jy
2.07019
Bic
0.76999
Cic
0.84436
Phi
5.98167
Sic
0.81584
Log D
-0.912
Sc 0
24
Sc 1
25
Sc 2
36
Alog P
-0.788
Chi 0
18.0161
Chi 1
11.2561
Chi 2
10.3413
Pmi X
153.932
Energy
17.17
Sc 3 C
10
Sc 3 P
47
Smiles
COC1C(C(C(C(O1)COC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)Oc1(O[H])c([H])c(C(OC([H])([H])[C@@]2([H])O[C@@]([H])(OC([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])=O)c([H])c(O[H])c1O[H]
Zagreb
122
Chi 3 C
1.9769
Chi 3 P
9.21744
Chi V 0
12.5648
Chi V 1
6.90397
Chi V 2
5.21197
Kappa 1
20.3136
Kappa 2
8.5895
Kappa 3
4.60117
Sc 3 Ch
0
Alog P Mr
75.081
Chi 3 Ch
0
Dipole X
1.46693
Dipole Y
-0.90032
Dipole Z
-0.06621
Iac Mean
1.54515
Is Chiral
0
Ob Score
44.847682
Tcm Name
钩藤
Chi V 3 C
0.71998
Chi V 3 P
3.58489
Es Sum D O
11.9
Es Sum T N
0
E Adj Equ
322.128
E Adj Mag
444.235
Hba Count
4
Hbd Count
6
Iac Total
64.8964
Jurs Rasa
0.36495
Jurs Rncg
0.10982
Jurs Rncs
4.33025
Jurs Rpcg
0.19953
Jurs Rpcs
1.83134
Jurs Rpsa
0.63504
Jurs Sasa
532.089
Jurs Tasa
194.187
Jurs Tpsa
337.902
Num Atoms
24
Num Bonds
25
Num Rings
2
Shadow Xy
92.3606
Shadow Xz
48.6863
Shadow Yz
29.8123
Shadow Nu
3.78229
Tcm Name2
GOU TENG
V Adj Equ
245.213
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/5676.mol2
Reference
660
Chi V 3 Ch
0
Dipole Mag
1.72245
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
57.104
Es Sum Ss O
14.884
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.8628
Kappa 2 Am
7.61077
Kappa 3 Am
3.97086
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
1
Es Count T N
0
Es Sum Aa Ch
1.762
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-2.461
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.981
Es Sum S Ch3
1.225
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-210.377
Jurs Dpsa 3
133.067
Jurs Fnsa 1
0.69768
Jurs Fnsa 2
-2.46164
Jurs Fnsa 3
-0.22154
Jurs Fpsa 1
0.30231
Jurs Fpsa 2
0.44382
Jurs Fpsa 3
0.02854
Jurs Pnsa 1
371.233
Jurs Pnsa 2
-1309.81
Jurs Pnsa 3
-117.879
Jurs Ppsa 1
160.856
Jurs Ppsa 3
15.1888
Jurs Wnsa 1
197.529
Jurs Wnsa 2
-696.935
Jurs Wnsa 3
-62.722
Jurs Wpsa 1
85.59
Jurs Wpsa 3
8.0818
Num Pi Bonds
0
Tcm Name En
Sharpleaf Gambirplant
Admet Psa 2 D
168.984
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.494
Es Sum Ss Nh2
0
Es Sum Sss Ch
-6.942
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
10
Num H Donors
6
Admet Alog P98
-0.788
Admet Ext Ppb
-14.923
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
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 Fragments
1
Num Hydrogens
18
Num Ring Bonds
12
Organic Count
24
Rad Of Gyration
3.86836
Shadow Xyfrac
0.63301
Shadow Xzfrac
0.768
Shadow Yzfrac
0.77281
Strain Energy
20.13
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
346.09
Molecular Sasa
502.365
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.4845
Shadow Ylength
9.42272
Shadow Zlength
4.09394
Admet Bbb Level
4
Molecular Savol
441.61
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.5647
Admet Solubility
-1.348
Minimized Energy
-2.96
Molecular Weight
346.090
Molecular Volume
254.84
Molecular Weight
346.287346.32
Num Macro Chains
0
Molecular Formula
C14H18O10
Molecular Formula
C14H18O10
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
24
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
274.592
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-0.505
Admet Ext Hepatotoxic
-8.13141
Admet Unknown Alog P98
0
Molecular Surface Area
329.94
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
10
Molecular Polar Surface Area
166.14
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.546
Admet Ext Ppb Applicability#Md
13.7532
Fda Maximum Daily Dose (Fdamdd)
0.004
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
19.2675
Admet Ext Ppb Applicability#Mdpvalue
0.000309
Molecular Fractional Polar Surface Area
0.503
Admet Ext Hepatotoxic Applicability#Md
12.4133
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
2.8e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.276