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: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 58221
- Core Entity Id
- 101232
- Source Entity Count
- 1
- Preferred Name
- Trehalose(Alpha:Alpha)
- Name En
- Pubchem Id
- 7427
- Smiles Canonical
- OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
- Molecular Formula
- C12H22O11
- Molecular Weight
- 342.2960
- Inchikey
- HDTRYLNUVZCQOY-LIZSDCNHSA-N
- Inchi
- InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -4.2610
- Num H Donors
- 8
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 189.5200
- Molecular Volume
- 251.4100
- Alogp
- -4.2610
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Trehalose(Alpha:Alpha)
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Trehalose(alpha:alpha)
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Trehalose(alpha:alpha)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
兖州卷柏;原蚕子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YAN ZHOU JUAN BAI;MU GU;XIANGXUN;YUAN CAN ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Involute Spikemoss ;Tamariskoid Spikemoss ;Silkworm Egg
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
兖州卷柏;原蚕子YAN ZHOU JUAN BAI;MU GU;XIANGXUN;YUAN CAN ZIInvolute Spikemoss ;Tamariskoid Spikemoss ;Silkworm Egg
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN057442
Etcm Ingredient
Trehalose(alpha:alpha)
Itcmdb Generated
ITX-INGREDIENT-2FB1280501E6ITX-INGREDIENT-CDA40CCC8D5C
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.44641
Jx
1.92385
Jy
2.11862
Bic
0.53357
Cic
2.07714
Phi
6.26766
Sic
0.54081
Log D
-4.261
Sc 0
23
Sc 1
24
Sc 2
35
Type
Other ingredients
Alog P
-4.261
Chi 0
17.309
Chi 1
10.811
Chi 2
9.71862
Pmi X
182.813
Energy
24.34
Sc 3 C
10
Sc 3 P
48
Smiles
[C@]1([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@]([H])(O[C@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O2)[C@]([H])(O[H])[C@@]1([H])O[H]
Zagreb
118
Chi 3 C
1.82136
Chi 3 P
9.1569
Chi V 0
11.9902
Chi V 1
7.07902
Chi V 2
5.53063
Kappa 1
19.3264
Kappa 2
7.92
Kappa 3
3.81944
Sc 3 Ch
0
Version
v1
Alog P Mr
68.336
Chi 3 Ch
0
Dipole X
-0.50944
Dipole Y
1.02933
Dipole Z
1.90716
Iac Mean
1.51005
Is Chiral
0
Suppress
0
Tcm Name
兖州卷柏;原蚕子
Chi V 3 C
0.81995
Chi V 3 P
3.96514
Es Sum D O
0
Es Sum T N
0
E Adj Equ
307.432
E Adj Mag
429.05
Hba Count
3
Hbd Count
8
Iac Total
67.9526
Jurs Rasa
0.31406
Jurs Rncg
0.09581
Jurs Rncs
2.50494
Jurs Rpcg
0.12939
Jurs Rpcs
1.12512
Jurs Rpsa
0.68593
Jurs Sasa
471.423
Jurs Tasa
148.056
Jurs Tpsa
323.367
Num Atoms
23
Num Bonds
24
Num Rings
2
Shadow Xy
83.6892
Shadow Xz
46.7482
Shadow Yz
34.6293
Shadow Nu
2.49779
Tcm Name2
YAN ZHOU JUAN BAI;MU GU;XIANGXUN;YUAN CAN ZI
V Adj Equ
232.192
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/8479.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.22628
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
76.444
Es Sum Ss O
15.314
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.8924
Kappa 2 Am
7.6304
Kappa 3 Am
3.64672
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
0
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
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
-175.312
Jurs Dpsa 3
140.222
Jurs Fnsa 1
0.68593
Jurs Fnsa 2
-2.81715
Jurs Fnsa 3
-0.26388
Jurs Fpsa 1
0.31406
Jurs Fpsa 2
0.45967
Jurs Fpsa 3
0.03357
Jurs Pnsa 1
323.367
Jurs Pnsa 2
-1328.07
Jurs Pnsa 3
-124.396
Jurs Ppsa 1
148.056
Jurs Ppsa 3
15.8258
Jurs Wnsa 1
152.443
Jurs Wnsa 2
-626.08
Jurs Wnsa 3
-58.643
Jurs Wpsa 1
69.7967
Jurs Wpsa 3
7.46064
Num Pi Bonds
0
Tcm Name En
Involute Spikemoss ;Tamariskoid Spikemoss ;Silkworm Egg
Admet Psa 2 D
193.314
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
8
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-1.335
Es Sum Ss Nh2
0
Es Sum Sss Ch
-15.592
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
11
Num H Donors
8
Admet Alog P98
-4.261
Admet Ext Ppb
-18.2243
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
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
22
Num Ring Bonds
12
Organic Count
23
Rad Of Gyration
2.81616
Shadow Xyfrac
0.69754
Shadow Xzfrac
0.70355
Shadow Yzfrac
0.72094
Strain Energy
12.72
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
342.116
Molecular Sasa
480.11
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.8829
Shadow Ylength
9.31286
Shadow Zlength
5.15769
Admet Bbb Level
4
Molecular Savol
415.595
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.04003
Admet Solubility
0.696
Minimized Energy
11.62
Molecular Weight
342.120
Molecular Volume
251.41
Molecular Weight
342.296
Num Macro Chains
0
Molecular Formula
C12H22O11
Molecular Formula
C12H22O11
Num Aromatic Bonds
0
Num Aromatic Rings
0
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
4
Molecular Polar Sasa
318.756
Num Bridge Head Atoms
0
Num Chain Assemblies
9
Num Meso Stereo Atoms
0
Molecular Solubility
0.758
Admet Ext Hepatotoxic
-8.59773
Admet Unknown Alog P98
0
Molecular Surface Area
318.4
Num Explicit Hydrogens
0
Num H Donors Lipinski
8
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
11
Molecular Polar Surface Area
189.52
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.663
Admet Ext Ppb Applicability#Md
9.11418
Fda Maximum Daily Dose (Fdamdd)
0.000
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.0643
Admet Ext Ppb Applicability#Mdpvalue
0.994698
Molecular Fractional Polar Surface Area
0.595
Admet Ext Hepatotoxic Applicability#Md
6.13183
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000023
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999958
Quantitative Estimate Of Drug Likeness（Qed）
0.243