ITCMDBv1
IngredientID 3577

3,5-dimethoxy-4-hydroxyphenol)-1-o-beta-d-(6-o-galloyl)glucose

C21H24O13

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
3577
Core Entity Id
7162
Source Entity Count
1
Preferred Name
3,5-dimethoxy-4-hydroxyphenol)-1-o-beta-d-(6-o-galloyl)glucose
Name En
Pubchem Id
100916644
Smiles Canonical
COc1cc(O[C@@H]2O[C@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O
Molecular Formula
C21H24O13
Molecular Weight
484.4070
Inchikey
PEDPLRRJVRRGHQ-FKRBRYKNSA-N
Inchi
InChI=1S/C21H24O13/c1-30-12-5-9(6-13(31-2)16(12)25)33-21-19(28)18(27)17(26)14(34-21)7-32-20(29)8-3-10(22)15(24)11(23)4-8/h3-6,14,17-19,21-28H,7H2,1-2H3/t14-,17-,18+,19-,21-/m1/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
0.7000
Num H Donors
7
Num H Acceptors
13
Num Rotatable Bonds
8
Drug Likeness
Polar Surface Area
204.8300
Molecular Volume
364.2600
Alogp
0.7000

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
(3,5-dimethoxy-4-hydroxyphenol)-1-O-beta-D-(6-O-galloyl) glucose
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(3,5-dimethoxy-4-hydroxyphenol)-1-O-beta-D-(6-O-galloyl) glucose
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,5-dimethoxy-4-hydroxyphenol)-1-o-beta-d-(6-o-galloyl)glucose
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,5-dimethoxy-4-hydroxyphenol)-1-o-beta-d-(6-o-galloyl)glucose
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
羊蹄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Rumex nepalensis
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
YANG TI
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
7.止血药(25-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
hemostatic medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.凉血止血药(8-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-cooling hemostatic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(3,5-dimethoxy-4-hydroxyphenol)-1-O-beta-D-(6-O-galloyl) glucose羊蹄Rumex nepalensisYANG TI7.止血药(25-26)hemostatic medicinal1.凉血止血药(8-9)blood-cooling hemostatic medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN007645
Tcmid
41846
Tcmbank
TCMBANKIN022049
Etcm Ingredient
(3,5-dimethoxy-4-hydroxyphenol)-1-O-beta-D-(6-O-galloyl) glucose
Itcmdb Generated
ITX-INGREDIENT-190BF2E7FA84ITX-INGREDIENT-1EC7DDBADC7E

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.98423
Jx
1.6269
Jy
1.76585
Bic
0.73424
Cic
1.10322
Phi
8.42524
Sic
0.78314
Log D
0.576
Sc 0
34
Sc 1
36
Sc 2
52
Alog P
0.7
Chi 0
25.154
Chi 1
16.065
Chi 2
14.7019
Pmi X
616.628
Energy
31.04
Sc 3 C
14
Sc 3 P
69
Smiles
c1(O[H])c(O[H])c([H])c(C(=O)OC([H])([H])[C@@]([H])(O[C@@]([H])(Oc2c([H])c(OC([H])([H])[H])c(O[H])c(OC([H])([H])[H])c2[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]3([H])O[H])c([H])c1O[H]
Zagreb
176
37 Flag
37
Chi 3 C
2.70681
Chi 3 P
13.1372
Chi V 0
17.9832
Chi V 1
9.8029
Chi V 2
7.27052
C Count
21
Kappa 1
28.5694
Kappa 2
12.497
Kappa 3
6.6675
N Count
0
O Count
13
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
109.21
Chi 3 Ch
0
Dipole X
-3.5459
Dipole Y
-0.60909
Dipole Z
-1.07646
Iac Mean
1.54102
Is Chiral
0
Tcm Name
羊蹄
Chi V 3 C
0.96177
Chi V 3 P
5.05813
Es Sum D O
12.243
Es Sum T N
0
E Adj Equ
522.351
E Adj Mag
696.846
Hba Count
6
Hbd Count
7
Iac Total
89.3794
Jurs Rasa
0.40207
Jurs Rncg
0.0854
Jurs Rncs
3.34921
Jurs Rpcg
0.14945
Jurs Rpcs
1.26338
Jurs Rpsa
0.59792
Jurs Sasa
642.755
Jurs Tasa
258.433
Jurs Tpsa
384.322
Num Atoms
34
Num Bonds
36
Num Rings
3
Shadow Xy
127.497
Shadow Xz
56.8923
Shadow Yz
49.9371
Shadow Nu
2.66454
Tcm Name2
Rumex nepalensis
V Adj Equ
388.93
V Adj Mag
444.235
Mol2 Path
/TCM_database/7.止血药(25-26)/1.凉血止血药(8-9)/羊蹄/Rumex nepalensis/Structure/(3,5-dimethoxy-4-hydroxyphenol)-1-O-beta-D-(6-O-galloyl) glucose.mol2
Chi V 3 Ch
0
Dipole Mag
3.75541
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
69.144
Es Sum Ss O
26.072
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
26.2385
Kappa 2 Am
10.9175
Kappa 3 Am
5.66167
Num Chains
12
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
4.241
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-2.937
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.049
Es Sum S Ch3
2.587
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-174.677
Jurs Dpsa 3
152.631
Jurs Fnsa 1
0.63588
Jurs Fnsa 2
-2.88498
Jurs Fnsa 3
-0.2083
Jurs Fpsa 1
0.36411
Jurs Fpsa 2
0.7137
Jurs Fpsa 3
0.02916
Jurs Pnsa 1
408.716
Jurs Pnsa 2
-1854.33
Jurs Pnsa 3
-133.883
Jurs Ppsa 1
234.039
Jurs Ppsa 3
18.7485
Jurs Wnsa 1
262.704
Jurs Wnsa 2
-1191.88
Jurs Wnsa 3
-86.0539
Jurs Wpsa 1
150.43
Jurs Wpsa 3
12.0507
Num Pi Bonds
0
Tcm Name En
YANG TI
Level1 Name
7.止血药(25-26)
Level2 Name
1.凉血止血药(8-9)
Admet Psa 2 D
207.659
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
7
Es Count Ss O
5
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.617
Es Sum Ss Nh2
0
Es Sum Sss Ch
-8.022
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
13
Num H Donors
7
Admet Alog P98
0.7
Admet Ext Ppb
-12.2402
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
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
2
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
24
Num Ring Bonds
18
Organic Count
34
Rad Of Gyration
4.13218
Shadow Xyfrac
0.61496
Shadow Xzfrac
0.61687
Shadow Yzfrac
0.64179
Strain Energy
36.86
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
484.122
Molecular Sasa
663.495
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.6761
Shadow Ylength
13.2256
Shadow Zlength
5.88322
Level1 Name En
hemostatic medicinal
Level2 Name En
blood-cooling hemostatic medicinal
Admet Bbb Level
4
Molecular Savol
584.634
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
13
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.50887
Admet Solubility
-4.193
Minimized Energy
-5.82
Molecular Weight
484.120
Molecular Volume
364.26
Molecular Weight
484.407
Num Macro Chains
0
Molecular Formula
C21H24O13
Molecular Formula
C21H24O13
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
34
Num Explicit Bonds
36
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
8
Molecular Polar Sasa
322.155
Num Bridge Head Atoms
0
Num Chain Assemblies
11
Num Meso Stereo Atoms
0
Molecular Solubility
-1.526
Admet Ext Hepatotoxic
-3.3268
Admet Unknown Alog P98
0
Molecular Surface Area
460.93
Num Explicit Hydrogens
0
Num H Donors Lipinski
7
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
2
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
13
Molecular Polar Surface Area
204.83
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.485
Admet Ext Ppb Applicability#Md
13.505
Fda Maximum Daily Dose (Fdamdd)
0.015
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
22.0732
Admet Ext Ppb Applicability#Mdpvalue
0.000862
Molecular Fractional Polar Surface Area
0.444
Admet Ext Hepatotoxic Applicability#Md
13.1871
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
1e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.197