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Herb: 12Ingredient: 1Target: 1Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32926
- Core Entity Id
- 39792
- Source Entity Count
- 1
- Preferred Name
- Scutellarein-5-galactoside
- Name En
- Pubchem Id
- 5321202
- Smiles Canonical
- O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(O)c(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)c12
- Molecular Formula
- C21H20O11
- Molecular Weight
- 448.3800
- Inchikey
- PKEINGJZDHOMRJ-UBLYIXNCSA-N
- Inchi
- InChI=1S/C21H20O11/c22-7-14-17(27)18(28)19(29)21(31-14)32-20-15-10(24)5-12(8-1-3-9(23)4-2-8)30-13(15)6-11(25)16(20)26/h1-6,14,17-19,21-23,25-29H,7H2/t14-,17+,18+,19-,21+/m1/s1
- Isomeric Smiles
- C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O
- Cas Id
- Ob Score
- 4.1210
- Mol Logp
- -0.2445
- Num H Donors
- 7
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2610
- Polar Surface Area
- 186.3600
- Molecular Volume
- 330.3000
- Alogp
- 0.2380
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Scutellarein-5-Galactoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Scutellarein-5-galactoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Scutellarein-5-galactoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Scutellarein-5-galactoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Scutellarein-5-galactoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
姊妹树
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZI MEI SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Garden MiIIingtonia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
姊妹树ZI MEI SHUGarden MiIIingtonia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043528
Npass
NPC36395
Tcmid
1313619569
Tcmsp
MOL013064
Sym Map
SMIT01092SMIT16370
Pub Chem
5321202
Tcmbank
TCMBANKIN057209
Etcm Ingredient
Scutellarein-5-galactoside
Itcmdb Generated
ITX-INGREDIENT-36FA2296A2ADITX-INGREDIENT-81865E5946E2
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.24172
Jx
1.61957
Jy
1.72791
Bic
0.7817
Cic
0.75827
Phi
6.20161
Sic
0.84834
Log D
-0.889
Sc 0
32
Sc 1
35
Sc 2
52
Type
Other ingredients
Alog P
0.238
Chi 0
23.154
Chi 1
15.2056
Chi 2
14.2793
In Ch I
InChI=1S/C21H20O11/c22-7-14-17(27)18(28)19(29)21(31-14)32-20-15-10(24)5-12(8-1-3-9(23)4-2-8)30-13(15)6-11(25)16(20)26/h1-6,14,17-19,21-23,25-29H,7H2/t14-,17+,18+,19-,21+/m1/s1
Mol Wt
448.3800000000001
Pmi X
222.37
Energy
39.85
Sc 3 C
14
Sc 3 P
72
Smiles
c1([H])c(O[H])c([H])c([H])c(C2=C([H])C(=O)c3c(c([H])c(O[H])c(O[H])c3O[C@]4([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O4)O2)c1[H]
Zagreb
174
Chi 3 C
2.6104
Chi 3 P
12.8011
Chi V 0
16.3214
Chi V 1
9.50289
Chi V 2
7.28346
Kappa 1
25.1037
Kappa 2
10.318
Kappa 3
5.03472
Mol Log P
-0.2445
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
106.253
Chi 3 Ch
0
Dipole X
1.84603
Dipole Y
-1.19943
Dipole Z
-1.02095
Iac Mean
1.53253
In Ch Ikey
PKEINGJZDHOMRJ-UBLYIXNCSA-N
Is Chiral
0
Ob Score
4.1214.121326295
Suppress
0
Tcm Name
姊妹树
Chi V 3 C
0.9786
Chi V 3 P
5.16175
Es Sum D O
12.869
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
0.48543
Jurs Rncg
0.09743
Jurs Rncs
3.54949
Jurs Rpcg
0.11593
Jurs Rpcs
0.784
Jurs Rpsa
0.51456
Jurs Sasa
605.518
Jurs Tasa
293.937
Jurs Tpsa
311.581
Num Atoms
32
Num Bonds
35
Num Rings
4
Shadow Xy
114.013
Shadow Xz
63.6643
Shadow Yz
35.9799
Shadow Nu
3.95934
Tcm Name2
ZI MEI SHU
V Adj Equ
368.406
V Adj Mag
429.05
Mol2 Path
/TCM_database/2003_3d_all/7610.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.42668
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
69.198
Es Sum Ss O
16.345
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.6371
Kappa 2 Am
8.76666
Kappa 3 Am
4.13205
Num Hdonors
7
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
6.786
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-2.145
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.102
Es Sum Dss C
-0.574
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
-241.78
Jurs Dpsa 3
132.613
Jurs Fnsa 1
0.69964
Jurs Fnsa 2
-2.82596
Jurs Fnsa 3
-0.19458
Jurs Fpsa 1
0.30035
Jurs Fpsa 2
0.50106
Jurs Fpsa 3
0.02443
Jurs Pnsa 1
423.649
Jurs Pnsa 2
-1711.17
Jurs Pnsa 3
-117.817
Jurs Ppsa 1
181.869
Jurs Ppsa 3
14.7959
Jurs Wnsa 1
256.527
Jurs Wnsa 2
-1036.14
Jurs Wnsa 3
-71.3405
Jurs Wpsa 1
110.125
Jurs Wpsa 3
8.95918
Num Pi Bonds
0
Tcm Name En
Garden MiIIingtonia
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
-0.713
Es Sum Ss Nh2
0
Es Sum Sss Ch
-8.206
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
-16.6021
Drug Likeness
0.261
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 Hacceptors
11
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
23
Organic Count
32
Rad Of Gyration
3.96179
Shadow Xyfrac
0.58063
Shadow Xzfrac
0.66571
Shadow Yzfrac
0.72549
Strain Energy
38.93
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
19.4588
Shadow Ylength
10.091
Shadow Zlength
4.91464
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O
Molecular Savol
538.901
Molecule Weight
448.41
Num Atom Classes
30
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.71804
Admet Solubility
-3.367
Canonical Smiles
C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3OC4C(C(C(C(O4)CO)O)O)O)O)O)O
Minimized Energy
0.92
Molecular Weight
448.100
Molecular Volume
330.3
Molecular Weight
448.377
Molecule Formula
C21H20O11
Num Macro Chains
0
Molecular Formula
C21H20O11
Molecular Formula
C21H20O11
Molecular Formula
C21H20O11
Num Rotatable Bonds
4
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
-1.682
Admet Ext Hepatotoxic
-3.2647
Admet Unknown Alog P98
0
Molecular Surface Area
401.92
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)
0.010
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.8684
Admet Ext Ppb Applicability#Mdpvalue
0.010696
Molecular Fractional Polar Surface Area
0.463
Admet Ext Hepatotoxic Applicability#Md
10.6008
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000037
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.020392
Quantitative Estimate Of Drug Likeness（Qed）
0.261