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Ingredient: 1Target: 2Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 43781
- Core Entity Id
- 86792
- Source Entity Count
- 1
- Preferred Name
- benzyl alcohol xylosyl(1-6)glucoside
- Name En
- Pubchem Id
- 163084515
- Smiles Canonical
- O[C@@H]1[C@@H](O)[C@@H](OCc2ccccc2)O[C@H](CO[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
- Molecular Formula
- C18H26O10
- Molecular Weight
- 402.3930
- Inchikey
- WOGBNISMMIOPAZ-PDBDJCPPSA-N
- Inchi
- InChI=1S/C18H26O10/c19-10-7-26-17(15(23)12(10)20)27-8-11-13(21)14(22)16(24)18(28-11)25-6-9-4-2-1-3-5-9/h1-5,10-24H,6-8H2/t10-,11-,12+,13-,14+,15-,16-,17-,18+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -1.7580
- Num H Donors
- 6
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 6
- Drug Likeness
- Polar Surface Area
- 158.3000
- Molecular Volume
- 308.6900
- Alogp
- -1.7580
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
benzyl alcohol xylosyl(1-6)glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
benzyl alcohol xylosyl(1-6)glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN012766
Etcm Ingredient
benzyl alcohol xylosyl(1-6)glucoside
Itcmdb Generated
ITX-INGREDIENT-46D8397F2BA6ITX-INGREDIENT-BE4F01FFCA60
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.01311
Jx
1.46439
Jy
1.58718
Bic
0.59731
Cic
1.79424
Phi
7.33903
Sic
0.62677
Log D
-1.758
Sc 0
28
Sc 1
30
Sc 2
42
Alog P
-1.758
Chi 0
20.2588
Chi 1
13.3799
Chi 2
12.0249
Pmi X
272.285
Energy
56.7
Sc 3 C
10
Sc 3 P
55
Smiles
O(C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])[C@@]2([H])O[C@]([H])(C([H])([H])O[C@@]3([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H]
Zagreb
144
37 Flag
37
Chi 3 C
1.90207
Chi 3 P
10.7933
Chi V 0
15.0205
Chi V 1
9.00779
Chi V 2
6.89489
C Count
18
Kappa 1
22.68
Kappa 2
10.3469
Kappa 3
5.58677
N Count
0
O Count
10
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
91.737
Chi 3 Ch
0
Dipole X
-2.07968
Dipole Y
-2.63636
Dipole Z
3.23487
Iac Mean
1.48656
Is Chiral
0
Tcm Name
绿萼梅(乌梅)
Chi V 3 C
0.86092
Chi V 3 P
4.80459
Es Sum D O
0
Es Sum T N
0
E Adj Equ
402.749
E Adj Mag
536.955
Hba Count
4
Hbd Count
6
Iac Total
80.2746
Jurs Rasa
0.51089
Jurs Rncg
0.09643
Jurs Rncs
4.46354
Jurs Rpcg
0.13069
Jurs Rpcs
0.85228
Jurs Rpsa
0.4891
Jurs Sasa
610.32
Jurs Tasa
311.81
Jurs Tpsa
298.509
Num Atoms
28
Num Bonds
30
Num Rings
3
Shadow Xy
100.629
Shadow Xz
69.6482
Shadow Yz
40.981
Shadow Nu
3.36881
V Adj Equ
305.631
V Adj Mag
354.413
Mol2 Path
/TCM_database/5.理气药(22-22)/绿萼梅(乌梅)/structure/benzyl alcohol xylosyl(1-6)glucoside.mol2
Chi V 3 Ch
0
Dipole Mag
4.66259
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
59.313
Es Sum Ss O
21.501
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.527
Kappa 2 Am
9.54583
Kappa 3 Am
5.06591
Num Chains
8
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
9.144
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.831
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
-319.522
Jurs Dpsa 3
138.073
Jurs Fnsa 1
0.76176
Jurs Fnsa 2
-3.06385
Jurs Fnsa 3
-0.20139
Jurs Fpsa 1
0.23823
Jurs Fpsa 2
0.34017
Jurs Fpsa 3
0.02484
Jurs Pnsa 1
464.921
Jurs Pnsa 2
-1869.92
Jurs Pnsa 3
-122.911
Jurs Ppsa 1
145.399
Jurs Ppsa 3
15.1614
Jurs Wnsa 1
283.75
Jurs Wnsa 2
-1141.25
Jurs Wnsa 3
-75.0151
Jurs Wpsa 1
88.7397
Jurs Wpsa 3
9.25332
Num Pi Bonds
0
Tcm Name En
Prunus mume (Sieb.) Sieb. et Zucc.
Level1 Name
5.理气药(22-22)
Admet Psa 2 D
160.613
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
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.436
Es Sum Ss Nh2
0
Es Sum Sss Ch
-12.19
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
-1.758
Admet Ext Ppb
-10.2765
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
28
Rad Of Gyration
4.96838
Shadow Xyfrac
0.53431
Shadow Xzfrac
0.72323
Shadow Yzfrac
0.73305
Strain Energy
31.83
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
9
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
402.153
Molecular Sasa
580.556
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.0116
Shadow Ylength
10.4561
Shadow Zlength
5.34656
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
4
Molecular Savol
504.267
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.65481
Admet Solubility
-0.406
Minimized Energy
24.87
Molecular Weight
402.150
Molecular Volume
308.69
Molecular Weight
402.393
Num Macro Chains
0
Molecular Formula
C18H26O10
Molecular Formula
C18H26O10
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
28
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
6
Molecular Polar Sasa
253.783
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-1.352
Admet Ext Hepatotoxic
-13.3728
Admet Unknown Alog P98
0
Molecular Surface Area
383
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
158.3
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.437
Admet Ext Ppb Applicability#Md
10.9621
Fda Maximum Daily Dose (Fdamdd)
0.002
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.8793
Admet Ext Ppb Applicability#Mdpvalue
0.506587
Molecular Fractional Polar Surface Area
0.413
Admet Ext Hepatotoxic Applicability#Md
6.84239
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.003818
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.997805
Quantitative Estimate Of Drug Likeness（Qed）
0.300