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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23475
- Core Entity Id
- 29276
- Source Entity Count
- 1
- Preferred Name
- Kaempferol-3-beta-d-goucuronide
- Name En
- Pubchem Id
- Smiles Canonical
- O=C(O)[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@@H]1O
- Molecular Formula
- C21H18O12
- Molecular Weight
- 462.3600
- Inchikey
- Inchi
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 0.0700
- Num H Donors
- 7
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 203.4300
- Molecular Volume
- 320.7000
- Alogp
- 0.0700
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Kaempferol-3-beta-D-goucuronide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Kaempferol-3-beta-D-goucuronide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Kaempferol-3-beta-d-goucuronide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kaempferol-3-beta-d-goucuronide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
乳浆大戟
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JI CHANG LANG DU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Leafy Euphorbia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
乳浆大戟JI CHANG LANG DULeafy Euphorbia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031780
Tcmid
25568
Tcmbank
TCMBANKIN043354
Etcm Ingredient
Kaempferol-3-beta-D-goucuronide
Itcmdb Generated
ITX-INGREDIENT-770E6BFE1510
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.02894
Jx
1.70899
Jy
1.82763
Bic
0.73362
Cic
1.01544
Phi
6.21703
Sic
0.79869
Log D
-1.846
Sc 0
33
Sc 1
36
Sc 2
54
Alog P
0.07
Chi 0
24.0242
Chi 1
15.5783
Chi 2
15.0505
Pmi X
632.72
Energy
46.17
Sc 3 C
15
Sc 3 P
74
Smiles
c1([H])c(O[H])c(C(=O)C(O[C@@]2([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C(=O)O[H])O2)=C(c3c([H])c([H])c(O[H])c([H])c3[H])O4)c4c([H])c1O[H]
Zagreb
180
Chi 3 C
2.93554
Chi 3 P
12.8378
Chi V 0
16.5226
Chi V 1
9.49482
Chi V 2
7.32728
Kappa 1
26.0741
Kappa 2
10.5459
Kappa 3
5.25931
Sc 3 Ch
0
Alog P Mr
106.032
Chi 3 Ch
0
Dipole X
3.91883
Dipole Y
-0.75407
Dipole Z
-1.57276
Iac Mean
1.54856
Is Chiral
0
Tcm Name
乳浆大戟
Chi V 3 C
1.00597
Chi V 3 P
5.09414
Es Sum D O
24.581
Es Sum T N
0
E Adj Equ
536.307
E Adj Mag
729.528
Hba Count
5
Hbd Count
6
Iac Total
78.9768
Jurs Rasa
0.42554
Jurs Rncg
0.0916
Jurs Rncs
3.14091
Jurs Rpcg
0.1484
Jurs Rpcs
1.14698
Jurs Rpsa
0.57445
Jurs Sasa
590.842
Jurs Tasa
251.429
Jurs Tpsa
339.413
Num Atoms
33
Num Bonds
36
Num Rings
4
Shadow Xy
116.868
Shadow Xz
47.5195
Shadow Yz
47.5036
Shadow Nu
2.54126
Tcm Name2
JI CHANG LANG DU
V Adj Equ
382.52
V Adj Mag
444.235
Mol2 Path
/TCM_database/2003_3d_all/4662.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
4.28945
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
68.824
Es Sum Ss O
16.194
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
23.284
Kappa 2 Am
8.8113
Kappa 3 Am
4.23435
Num Chains
11
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
7.203
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.592
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-3.536
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
-365.74
Jurs Dpsa 3
132.327
Jurs Fnsa 1
0.8095
Jurs Fnsa 2
-3.42302
Jurs Fnsa 3
-0.19901
Jurs Fpsa 1
0.19049
Jurs Fpsa 2
0.37286
Jurs Fpsa 3
0.02495
Jurs Pnsa 1
478.291
Jurs Pnsa 2
-2022.46
Jurs Pnsa 3
-117.583
Jurs Ppsa 1
112.551
Jurs Ppsa 3
14.744
Jurs Wnsa 1
282.594
Jurs Wnsa 2
-1194.95
Jurs Wnsa 3
-69.4731
Jurs Wpsa 1
66.5
Jurs Wpsa 3
8.71136
Num Pi Bonds
0
Tcm Name En
Leafy Euphorbia
Admet Psa 2 D
207.1
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
Es Sum Ss Nh2
0
Es Sum Sss Ch
-9.845
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
12
Num H Donors
7
Admet Alog P98
0.07
Admet Ext Ppb
-8.97198
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
4
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
18
Num Ring Bonds
23
Organic Count
33
Rad Of Gyration
3.91431
Shadow Xyfrac
0.61863
Shadow Xzfrac
0.63923
Shadow Yzfrac
0.62959
Strain Energy
40.67
Es Count Ss Ch2
0
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
462.08
Molecular Sasa
605.638
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.6428
Shadow Ylength
13.8471
Shadow Zlength
5.44889
Admet Bbb Level
4
Molecular Savol
539.51
Num Atom Classes
31
Num Bridge Bonds
0
Num H Acceptors
12
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.33615
Admet Solubility
-3.934
Minimized Energy
5.5
Molecular Weight
462.080
Molecular Volume
320.7
Molecular Weight
462.36
Num Macro Chains
0
Molecular Formula
C21H18O12
Molecular Formula
C21H18O12
Molecular Formula
C21H18O12
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
33
Num Explicit Bonds
36
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
4
Molecular Polar Sasa
336.933
Num Bridge Head Atoms
0
Num Chain Assemblies
10
Num Meso Stereo Atoms
0
Molecular Solubility
-2.655
Admet Ext Hepatotoxic
-0.8981
Admet Unknown Alog P98
0
Molecular Surface Area
407.01
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
12
Molecular Polar Surface Area
203.43
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.556
Admet Ext Ppb Applicability#Md
21.3071
Fda Maximum Daily Dose (Fdamdd)
0.004
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.2174
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.499
Admet Ext Hepatotoxic Applicability#Md
11.5126
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000181
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001071
Quantitative Estimate Of Drug Likeness（Qed）
0.270