Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14010
- Core Entity Id
- 18741
- Source Entity Count
- 1
- Preferred Name
- Cellobiose
- Name En
- Pubchem Id
- 10712
- Smiles Canonical
- C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O
- Molecular Formula
- C12H22O11
- Molecular Weight
- 342.2970
- Inchikey
- GUBGYTABKSRVRQ-QRZGKKJRSA-N
- Inchi
- InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1
- Isomeric Smiles
- C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -5.3972
- Num H Donors
- 8
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2430
- Polar Surface Area
- 189.5200
- Molecular Volume
- 239.7500
- Alogp
- -4.0900
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cellobiose
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cellobiose
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cellobiose
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cellobiose
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
脾寒草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
PI HAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Daghestan Sweetclover
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4-(beta-D-Glucosido)-D-glucose
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(beta-D-Glucosido)-D-glucose
Role
alias
Source
itcmdb_public
Preferred
No
Name
528-50-7
Role
alias
Source
HERB_v2
Preferred
No
Name
528-50-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cellose
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cellose
Role
alias
Source
HERB_v2
Preferred
No
Name
D(+)-Cellobiose
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-(+)-Cellobiose
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-BM3MOX055H
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-BM3MOX055H
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Cellobiose
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Cellobiose
Role
alias
Source
itcmdb_public
Preferred
No
Name
delta-Cellobiose
Role
alias
Source
HERB_v2
Preferred
No
Name
delta-Cellobiose
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
脾寒草PI HAN CAODaghestan Sweetclover4-(beta-D-Glucosido)-D-glucose528-50-7CelloseD(+)-CellobioseD-(+)-CellobioseUNII-BM3MOX055Hbeta-Cellobiosedelta-Cellobiose
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020049
Npass
NPC74584
Tcmid
3383
Pub Chem
10712
Tcmbank
TCMBANKIN050940
Etcm Ingredient
Cellobiose
Itcmdb Generated
ITX-INGREDIENT-8FD477E3C165ITX-INGREDIENT-DAA711F08B11
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.64052
Jx
1.94573
Jy
2.14693
Bic
0.58372
Cic
1.8189
Phi
5.68474
Sic
0.59212
Log D
-4.09
Sc 0
22
Sc 1
23
Sc 2
34
Alog P
-4.09
Chi 0
16.6019
Chi 1
10.273
Chi 2
9.54952
In Ch I
InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1
Mol Wt
342.297
Pmi X
155.046
Energy
14.22
Sc 3 C
10
Sc 3 P
46
Smiles
C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O
Zagreb
114
Chi 3 C
1.90307
Chi 3 P
8.75594
Chi V 0
11.2831
Chi V 1
6.61274
Chi V 2
5.19636
Kappa 1
18.3403
Kappa 2
7.26643
Kappa 3
3.59168
Mol Log P
-5.397199999999994
Sc 3 Ch
0
Alog P Mr
63.404
Chi 3 Ch
0
Dipole X
-0.16456
Dipole Y
0.57805
Dipole Z
-0.81471
Iac Mean
1.52217
In Ch Ikey
GUBGYTABKSRVRQ-QRZGKKJRSA-N
Is Chiral
0
Tcm Name
脾寒草
Chi V 3 C
0.78239
Chi V 3 P
3.6749
Es Sum D O
0
Es Sum T N
0
E Adj Equ
292.766
E Adj Mag
413.947
Hba Count
3
Hbd Count
6
Iac Total
63.9313
Jurs Rasa
0.21912
Jurs Rncg
0.09704
Jurs Rncs
4.80397
Jurs Rpcg
0.12698
Jurs Rpcs
0.85874
Jurs Rpsa
0.78087
Jurs Sasa
470.643
Jurs Tasa
103.132
Jurs Tpsa
367.511
Num Atoms
22
Num Bonds
23
Num Rings
2
Shadow Xy
80.6882
Shadow Xz
48.2376
Shadow Yz
35.0688
Shadow Nu
2.5273
Tcm Name2
PI HAN CAO
V Adj Equ
219.289
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/1286.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.0124
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
75.971
Es Sum Ss O
14.768
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.9067
Kappa 2 Am
6.9842
Kappa 3 Am
3.42096
Num Hdonors
8
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
-264.38
Jurs Dpsa 3
152.976
Jurs Fnsa 1
0.78087
Jurs Fnsa 2
-3.16631
Jurs Fnsa 3
-0.29588
Jurs Fpsa 1
0.21912
Jurs Fpsa 2
0.32685
Jurs Fpsa 3
0.02915
Jurs Pnsa 1
367.511
Jurs Pnsa 2
-1490.2
Jurs Pnsa 3
-139.253
Jurs Ppsa 1
103.132
Jurs Ppsa 3
13.7227
Jurs Wnsa 1
172.967
Jurs Wnsa 2
-701.351
Jurs Wnsa 3
-65.5384
Jurs Wpsa 1
48.5382
Jurs Wpsa 3
6.4585
Num Pi Bonds
0
Tcm Name En
Daghestan Sweetclover
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
-0.693
Es Sum Ss Nh2
0
Es Sum Sss Ch
-16.715
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
-4.09
Admet Ext Ppb
-17.4986
Drug Likeness
0.243
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 Hacceptors
11
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
12
Organic Count
22
Rad Of Gyration
2.89621
Shadow Xyfrac
0.67661
Shadow Xzfrac
0.6838
Shadow Yzfrac
0.7432
Strain Energy
13.52
Es Count Ss Ch2
1
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
328.101
Molecular Sasa
455.33
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.3523
Shadow Ylength
8.93123
Shadow Zlength
5.28321
Admet Bbb Level
4
Isomeric Smiles
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O
Molecular Savol
395.083
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.92779
Admet Solubility
0.445
Canonical Smiles
C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O
Herb Alias Names
D-(+)-Cellobiosebeta-Cellobiose528-50-7D-CellobioseD(+)-CellobioseCellose4-(beta-D-Glucosido)-D-glucosedelta-CellobioseUNII-BM3MOX055H
Minimized Energy
0.7
Molecular Weight
328.100
Molecular Volume
239.75
Molecular Weight
328.27
Num Macro Chains
0
Molecular Formula
C11H20O11
Molecular Formula
C11H20O11
Molecular Formula
C12H22O11
Num Rotatable Bonds
4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
22
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
318.756
Num Bridge Head Atoms
0
Num Chain Assemblies
9
Num Meso Stereo Atoms
0
Molecular Solubility
0.532
Admet Ext Hepatotoxic
-5.90275
Admet Unknown Alog P98
0
Molecular Surface Area
300.24
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
0.7
Admet Ext Ppb Applicability#Md
9.20335
Fda Maximum Daily Dose (Fdamdd)
0.000
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.0918
Admet Ext Ppb Applicability#Mdpvalue
0.992393
Molecular Fractional Polar Surface Area
0.631
Admet Ext Hepatotoxic Applicability#Md
6.20983
Admet Ext Cyp2 D6 Applicability#Mdpvalue
2.1e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999931
Quantitative Estimate Of Drug Likeness（Qed）
0.247