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Herb: 12Ingredient: 1Target: 1Links: 13
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25107
- Core Entity Id
- 31101
- Source Entity Count
- 1
- Preferred Name
- Luteolin 7-o-beta-d-galatoside
- Name En
- Pubchem Id
- 5319115
- Smiles Canonical
- O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc(O)c12
- Molecular Formula
- C21H20O11
- Molecular Weight
- 448.3770
- Inchikey
- PEFNSGRTCBGNAN-RQSWOZRGSA-N
- Inchi
- InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18+,19+,20-,21+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 0.2380
- Num H Donors
- 7
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 186.3600
- Molecular Volume
- 333.0500
- Alogp
- 0.2380
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Luteolin 7-O-Beta-D-Galatoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Luteolin 7-O-Beta-D-Galatoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Luteolin 7-O-beta-D-galatoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Luteolin 7-O-beta-D-galatoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Luteolin 7-o-beta-d-galatoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Luteolin 7-o-beta-d-galatoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
牛舌头; 鸦胆子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
NIU SHE TOU; YA DAN ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
FieId SowthistIe ; Java Brucea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Luteolin 8-O-Beta-D-Galatoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Luteolin 8-O-beta-D-galatoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Luteolin 8-o-beta-d-galatoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
牛舌头; 鸦胆子NIU SHE TOU; YA DAN ZIFieId SowthistIe ; Java BruceaLuteolin 8-O-Beta-D-Galatoside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033841HBIN033861
Tcmid
25550
Tcmsp
MOL004099
Sym Map
SMIT18902SMIT06074
Pub Chem
5319115
Tcmbank
TCMBANKIN035859TCMBANKIN051360TCMBANKIN017532
Etcm Ingredient
Luteolin 7-O-beta-D-galatoside
Itcmdb Generated
ITX-INGREDIENT-18DAD1D3110EITX-INGREDIENT-50F674E3FFE9
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.13204
Jx
1.54158
Jy
1.64257
Bic
0.76149
Cic
0.86795
Phi
6.20161
Sic
0.8264
Log D
-0.265
Sc 0
32
Sc 1
35
Sc 2
52
Type
Other ingredients
Alog P
0.238
Chi 0
23.154
Chi 1
15.1888
Chi 2
14.3658
Pmi X
425.1
Energy
56.46
Sc 3 C
14
Sc 3 P
71
Smiles
[C@@]1([H])(C([H])([H])O[H])O[C@]([H])(Oc2c([H])c(O[H])c3c(OC(c4c([H])c([H])c(O[H])c(O[H])c4[H])=C([H])C3=O)c2[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]
Zagreb
174
Chi 3 C
2.66872
Chi 3 P
12.6969
Chi V 0
16.3214
Chi V 1
9.49691
Chi V 2
7.30905
Kappa 1
25.1037
Kappa 2
10.318
Kappa 3
5.17754
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
106.253
Chi 3 Ch
0
Dipole X
2.97059
Dipole Y
3.82165
Dipole Z
0.66729
Iac Mean
1.53253
Is Chiral
0
Suppress
0
Tcm Name
牛舌头; 鸦胆子
Chi V 3 C
0.99428
Chi V 3 P
5.14399
Es Sum D O
12.533
Es Sum T N
0
E Adj Equ
513.528
E Adj Mag
696.846
Hba Count
4
Hbd Count
7
Iac Total
79.6919
Jurs Rasa
0.42485
Jurs Rncg
0.09888
Jurs Rncs
3.0726
Jurs Rpcg
0.12054
Jurs Rpcs
0.87342
Jurs Rpsa
0.57514
Jurs Sasa
606.576
Jurs Tasa
257.708
Jurs Tpsa
348.868
Num Atoms
32
Num Bonds
35
Num Rings
4
Shadow Xy
113.572
Shadow Xz
59.2469
Shadow Yz
41.4541
Shadow Nu
2.918
Tcm Name2
NIU SHE TOU; YA DAN ZI
V Adj Equ
368.406
V Adj Mag
429.05
Mol2 Path
/TCM_database/2003_3d_all/5017.mol2
Reference
2521
Chi V 3 Ch
0
Dipole Mag
4.88617
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
68.646
Es Sum Ss O
16.424
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.6371
Kappa 2 Am
8.76666
Kappa 3 Am
4.25366
Num Chains
10
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
6.125
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.349
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.103
Es Sum Dss C
-0.562
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
-287.279
Jurs Dpsa 3
141.964
Jurs Fnsa 1
0.7368
Jurs Fnsa 2
-2.93237
Jurs Fnsa 3
-0.21151
Jurs Fpsa 1
0.26319
Jurs Fpsa 2
0.42202
Jurs Fpsa 3
0.02253
Jurs Pnsa 1
446.928
Jurs Pnsa 2
-1778.7
Jurs Pnsa 3
-128.293
Jurs Ppsa 1
159.649
Jurs Ppsa 3
13.6709
Jurs Wnsa 1
271.096
Jurs Wnsa 2
-1078.92
Jurs Wnsa 3
-77.8195
Jurs Wpsa 1
96.8392
Jurs Wpsa 3
8.29243
Num Pi Bonds
0
Tcm Name En
FieId SowthistIe ; Java Brucea
Admet Psa 2 D
189.799
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.648
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.609
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
0.238
Admet Ext Ppb
-15.3714
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
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
20
Num Ring Bonds
23
Organic Count
32
Rad Of Gyration
3.79981
Shadow Xyfrac
0.56227
Shadow Xzfrac
0.58565
Shadow Yzfrac
0.59887
Strain Energy
43.39
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
448.101
Molecular Sasa
607.295
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.1812
Shadow Ylength
11.7562
Shadow Zlength
5.88798
Admet Bbb Level
4
Molecular Savol
538.901
Molecule Weight
448.41
Num Atom Classes
32
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.56
Admet Solubility
-3.328
Minimized Energy
13.07
Molecular Weight
448.100
Molecular Volume
333.05
Molecular Weight
448.377
Num Macro Chains
0
Molecular Formula
C21H20O11
Molecular Formula
C21H20O11
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
32
Num Explicit Bonds
35
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
4
Molecular Polar Sasa
310.094
Num Bridge Head Atoms
0
Num Chain Assemblies
10
Num Meso Stereo Atoms
0
Molecular Solubility
-1.779
Admet Ext Hepatotoxic
-2.80748
Admet Unknown Alog P98
0
Molecular Surface Area
401.95
Num Explicit Hydrogens
0
Num H Donors Lipinski
7
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
11
Molecular Polar Surface Area
186.36
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.51
Admet Ext Ppb Applicability#Md
12.8047
Fda Maximum Daily Dose (Fdamdd)
0.021
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.7657
Admet Ext Ppb Applicability#Mdpvalue
0.010696
Molecular Fractional Polar Surface Area
0.463
Admet Ext Hepatotoxic Applicability#Md
11.3842
Admet Ext Cyp2 D6 Applicability#Mdpvalue
4e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001702
Quantitative Estimate Of Drug Likeness（Qed）
0.261