Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 40252
- Core Entity Id
- 83263
- Source Entity Count
- 1
- Preferred Name
- benzyl alcohol xylosyl
- Name En
- Pubchem Id
- 162827275
- Smiles Canonical
- O[C@@H]1[C@@H](O)[C@H](OCc2ccccc2)O[C@H](CO[C@@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]1O
- Molecular Formula
- C18H26O11
- Molecular Weight
- 418.3920
- Inchikey
- Inchi
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -2.0980
- Num H Donors
- 7
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 6
- Drug Likeness
- Polar Surface Area
- 178.5200
- Molecular Volume
- 317.2700
- Alogp
- -2.0980
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
benzyl alcohol xylosyl
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
benzyl alcohol xylosyl
Role
preferred
Source
TCMBank
Preferred
Yes
Name
乌梅(绿萼梅)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Prunus mume (Sieb.) Sieb. et Zucc.
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.歛肺涩肠(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
lung-intestine astringent medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
乌梅(绿萼梅)Prunus mume (Sieb.) Sieb. et Zucc.2.歛肺涩肠(8-8)lung-intestine astringent medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN000368
Etcm Ingredient
benzyl alcohol xylosyl
Itcmdb Generated
ITX-INGREDIENT-017FF23BAA3BITX-INGREDIENT-43D0C70BF876
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.0157
Jx
1.47926
Jy
1.6075
Bic
0.59277
Cic
1.84227
Phi
7.53357
Sic
0.62077
Log D
-2.098
Sc 0
29
Sc 1
31
Sc 2
44
Alog P
-2.098
Chi 0
21.129
Chi 1
13.7906
Chi 2
12.5424
Pmi X
421.201
Energy
46.07
Sc 3 C
11
Sc 3 P
58
Smiles
c1([H])c([H])c([H])c(C([H])([H])O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[C@]([H])(O[C@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])O2)c([H])c1[H]
Zagreb
150
37 Flag
37
Chi 3 C
2.09452
Chi 3 P
11.3044
Chi V 0
15.3379
Chi V 1
9.1381
Chi V 2
7.01145
C Count
18
Kappa 1
23.6587
Kappa 2
10.5434
Kappa 3
5.62663
N Count
0
O Count
11
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
92.767
Chi 3 Ch
0
Dipole X
-4.25407
Dipole Y
-1.45661
Dipole Z
-2.8529
Iac Mean
1.50274
Is Chiral
0
Tcm Name
乌梅(绿萼梅)
Chi V 3 C
0.90244
Chi V 3 P
4.89473
Es Sum D O
0
Es Sum T N
0
E Adj Equ
424.467
E Adj Mag
568.43
Hba Count
4
Hbd Count
6
Iac Total
82.6509
Jurs Rasa
0.47492
Jurs Rncg
0.08895
Jurs Rncs
3.64079
Jurs Rpcg
0.12042
Jurs Rpcs
0.6399
Jurs Rpsa
0.52507
Jurs Sasa
621.968
Jurs Tasa
295.387
Jurs Tpsa
326.581
Num Atoms
29
Num Bonds
31
Num Rings
3
Shadow Xy
109.275
Shadow Xz
57.0436
Shadow Yz
39.0311
Shadow Nu
3.85032
V Adj Equ
319.295
V Adj Mag
369.16
Mol2 Path
/TCM_database/14.收涩药(17-17)/2.歛肺涩肠(8-8)/乌梅(绿萼梅)/3D/benzyl alcohol xylosyl.mol2
Chi V 3 Ch
0
Dipole Mag
5.32519
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
68.88
Es Sum Ss O
21.117
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.4649
Kappa 2 Am
9.72511
Kappa 3 Am
5.10061
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
9.043
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.802
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
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
-359.188
Jurs Dpsa 3
148.606
Jurs Fnsa 1
0.78875
Jurs Fnsa 2
-3.43558
Jurs Fnsa 3
-0.2133
Jurs Fpsa 1
0.21124
Jurs Fpsa 2
0.33142
Jurs Fpsa 3
0.02562
Jurs Pnsa 1
490.578
Jurs Pnsa 2
-2136.82
Jurs Pnsa 3
-132.666
Jurs Ppsa 1
131.39
Jurs Ppsa 3
15.9399
Jurs Wnsa 1
305.124
Jurs Wnsa 2
-1329.03
Jurs Wnsa 3
-82.5138
Jurs Wpsa 1
81.7205
Jurs Wpsa 3
9.91412
Num Pi Bonds
0
Tcm Name En
Prunus mume (Sieb.) Sieb. et Zucc.
Level1 Name
14.收涩药(17-17)
Level2 Name
2.歛肺涩肠(8-8)
Admet Psa 2 D
181.428
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
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.355
Es Sum Ss Nh2
0
Es Sum Sss Ch
-15.491
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
11
Num H Donors
7
Admet Alog P98
-2.098
Admet Ext Ppb
-11.4822
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
1
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
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 Fragments
1
Num Hydrogens
26
Num Ring Bonds
18
Organic Count
29
Rad Of Gyration
4.67029
Shadow Xyfrac
0.5492
Shadow Xzfrac
0.78841
Shadow Yzfrac
0.7553
Strain Energy
32.34
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
10
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
418.148
Molecular Sasa
585.783
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.6907
Shadow Ylength
11.921
Shadow Zlength
4.33486
Level1 Name En
astringent medicinal
Level2 Name En
lung-intestine astringent medicinal
Admet Bbb Level
4
Molecular Savol
509.535
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.32727
Admet Solubility
-0.828
Minimized Energy
13.73
Molecular Weight
418.150
Molecular Volume
317.27
Molecular Weight
418.392
Num Macro Chains
0
Molecular Formula
C18H26O11
Molecular Formula
C18H26O11
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
29
Num Explicit Bonds
31
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
6
Molecular Polar Sasa
289.285
Num Bridge Head Atoms
0
Num Chain Assemblies
9
Num Meso Stereo Atoms
0
Molecular Solubility
-1.463
Admet Ext Hepatotoxic
-13.9842
Admet Unknown Alog P98
0
Molecular Surface Area
393.19
Num Explicit Hydrogens
0
Num H Donors Lipinski
7
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
11
Molecular Polar Surface Area
178.52
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.493
Admet Ext Ppb Applicability#Md
11.1616
Fda Maximum Daily Dose (Fdamdd)
0.001
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.8116
Admet Ext Ppb Applicability#Mdpvalue
0.403656
Molecular Fractional Polar Surface Area
0.454
Admet Ext Hepatotoxic Applicability#Md
7.10174
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000474
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.993212
Quantitative Estimate Of Drug Likeness（Qed）
0.247