Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Meta-analysis: 10Reference: 2Target: 12Links: 36
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24101
- Core Entity Id
- 29973
- Source Entity Count
- 1
- Preferred Name
- Lactose
- Name En
- Pubchem Id
- 6134
- Smiles Canonical
- OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
- Molecular Formula
- C12H22O11
- Molecular Weight
- 342.2970
- Inchikey
- GUBGYTABKSRVRQ-DCSYEGIMSA-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
- 253.1300
- Alogp
- -4.2610
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lactose
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Lactose
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lactose
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Lactose
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Lactose
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lactose
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
连翘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LIAN QIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Weeping Forsythia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Lactose
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Lactose
Role
alias
Source
itcmdb_public
Preferred
No
Name
.beta.-Lactose
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(beta-D-Galactosido)-D-glucose
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(beta-D-Galactosido)-D-glucose
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-O-beta-D-Galactopyranosyl-D-glucose
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-O-beta-D-Galactopyranosyl-D-glucose
Role
alias
Source
HERB_v2
Preferred
No
Name
4-O-beta-D-Galactopyranosyl-beta-D-glucopyranose
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-O-beta-D-Galactopyranosyl-beta-D-glucopyranose
Role
alias
Source
HERB_v2
Preferred
No
Name
D-(+)-Lactose
Role
alias
Source
HERB_v2
Preferred
No
Name
D-(+)-Lactose
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Glucose, 4-O-beta-D-galactopyranosyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Glucose, 4-O-beta-D-galactopyranosyl
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL13657753
Role
alias
Source
SymMap_v2
Preferred
No
Name
beta-D-Glucopyranose, 4-O-beta-D-galactopyranosyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Glucopyranose, 4-O-beta-D-galactopyranosyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Lactose
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Lactose
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Lactose
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
连翘LIAN QIAOWeeping Forsythia(+)-Lactose.beta.-Lactose4-(beta-D-Galactosido)-D-glucose4-O-beta-D-Galactopyranosyl-D-glucose4-O-beta-D-Galactopyranosyl-beta-D-glucopyranoseD-(+)-LactoseD-Glucose, 4-O-beta-D-galactopyranosylSCHEMBL13657753beta-D-Glucopyranose, 4-O-beta-D-galactopyranosyl-beta-D-Lactosebeta-Lactose
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032538
Npass
NPC58629
Tcmid
12435
Sym Map
SMIT16236
Pub Chem
6134
Tcmbank
TCMBANKIN056335
Etcm Ingredient
Lactose
Itcmdb Generated
ITX-INGREDIENT-060EDDACFB6AITX-INGREDIENT-2FC7EFAE5AB2
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.75707
Jx
1.96796
Jy
2.16276
Bic
0.60133
Cic
1.76648
Phi
6.26766
Sic
0.60949
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
9.74056
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
196.64
Energy
5.75
Sc 3 C
10
Sc 3 P
48
Smiles
O1[C@@]([H])(O[C@]2([H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])C([H])([H])O[H]
Zagreb
118
Chi 3 C
1.83403
Chi 3 P
9.05728
Chi V 0
11.9902
Chi V 1
7.07902
Chi V 2
5.52683
Kappa 1
19.3264
Kappa 2
7.92
Kappa 3
3.81944
Mol Log P
-5.397199999999994
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
68.336
Chi 3 Ch
0
Dipole X
-1.63394
Dipole Y
0.36115
Dipole Z
-1.60606
Iac Mean
1.51005
In Ch Ikey
GUBGYTABKSRVRQ-DCSYEGIMSA-N
Is Chiral
0
Suppress
0
Tcm Name
连翘
Chi V 3 C
0.81776
Chi V 3 P
3.97897
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
7
Iac Total
67.9526
Jurs Rasa
0.3234
Jurs Rncg
0.09577
Jurs Rncs
3.53023
Jurs Rpcg
0.12773
Jurs Rpcs
0.95642
Jurs Rpsa
0.67659
Jurs Sasa
475.719
Jurs Tasa
153.852
Jurs Tpsa
321.867
Num Atoms
23
Num Bonds
24
Num Rings
2
Shadow Xy
83.4526
Shadow Xz
44.6644
Shadow Yz
34.2316
Shadow Nu
2.53863
Tcm Name2
LIAN QIAO
V Adj Equ
232.192
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/4795.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
2.31939
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
76.486
Es Sum Ss O
15.262
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 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
-168.015
Jurs Dpsa 3
139.799
Jurs Fnsa 1
0.67659
Jurs Fnsa 2
-2.7798
Jurs Fnsa 3
-0.2585
Jurs Fpsa 1
0.3234
Jurs Fpsa 2
0.47297
Jurs Fpsa 3
0.03537
Jurs Pnsa 1
321.867
Jurs Pnsa 2
-1322.4
Jurs Pnsa 3
-122.97
Jurs Ppsa 1
153.852
Jurs Ppsa 3
16.8287
Jurs Wnsa 1
153.118
Jurs Wnsa 2
-629.092
Jurs Wnsa 3
-58.4993
Jurs Wpsa 1
73.1904
Jurs Wpsa 3
8.00575
Num Pi Bonds
0
Tcm Name En
Weeping Forsythia
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
-1.345
Es Sum Ss Nh2
0
Es Sum Sss Ch
-15.571
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
-27.8802
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
22
Num Ring Bonds
12
Organic Count
23
Rad Of Gyration
2.79857
Shadow Xyfrac
0.63368
Shadow Xzfrac
0.66491
Shadow Yzfrac
0.65987
Strain Energy
6.7
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
13.0586
Shadow Ylength
10.0848
Shadow Zlength
5.14394
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
415.595
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.75929
Admet Solubility
0.687
Canonical Smiles
C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O
Herb Alias Names
(+)-Lactose.beta.-Lactose4-(beta-D-Galactosido)-D-glucose4-O-beta-D-Galactopyranosyl-beta-D-glucopyranose4-O-beta-D-Galactopyranosyl-D-glucosebeta-D-Glucopyranose, 4-O-beta-D-galactopyranosyl-beta-D-Lactosebeta-LactoseD-(+)-LactoseD-Glucose, 4-O-beta-D-galactopyranosyl
Minimized Energy
-0.95
Molecular Weight
342.120
Molecular Volume
253.13
Molecular Weight
342.296
Molecule Formula
C12H22O11
Num Macro Chains
0
Molecular Formula
C12H22O11
Molecular Formula
C12H22O11
Molecular Formula
C12H22O11
Num Rotatable Bonds
4
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
0.76
Admet Ext Hepatotoxic
-16.4504
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)
0.001
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