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Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19212
- Core Entity Id
- 24534
- Source Entity Count
- 1
- Preferred Name
- Flavonoids
- Name En
- Pubchem Id
- 7073226
- Smiles Canonical
- COc1cc([C@H]2Oc3cc([C@@H]4Oc5cc(O)cc(O)c5C(=O)[C@H]4O)ccc3O[C@H]2CO)ccc1O
- Molecular Formula
- C25H22O10
- Molecular Weight
- 482.4360
- Inchikey
- SEBFKMXJBCUCAI-KTJVCJKDSA-N
- Inchi
- InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24+,25-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.5920
- Num H Donors
- 5
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 155.1300
- Molecular Volume
- 356.3700
- Alogp
- 2.5920
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Flavonoids
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Flavonoids
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Flavonoids
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Flavonoids
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
flavonoids
Role
preferred
Source
TCMBank
Preferred
Yes
Name
flavonoids
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
拳蔘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Polygonum bistorta
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
拳蔘Polygonum bistorta2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026559
Tcmid
28180
Sym Map
SMIT23952
Tcm Id
4348
Tcmbank
TCMBANKIN041111
Etcm Ingredient
flavonoids
Itcmdb Generated
ITX-INGREDIENT-BE006FF61707ITX-INGREDIENT-FE7DEA359F6B
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.94328
Jx
1.43022
Jy
1.51311
Bic
0.70231
Cic
1.18599
Phi
6.2336
Sic
0.76877
Log D
2.411
Sc 0
35
Sc 1
39
Sc 2
58
Type
Other ingredients
Alog P
2.592
Chi 0
24.8526
Chi 1
16.7993
Chi 2
15.6247
Pmi X
334.173
Energy
70.96
Sc 3 C
15
Sc 3 P
82
Smiles
c1([H])c([H])c(O[H])c(OC([H])([H])[H])c([H])c1[C@]2([H])[C@]([H])(C([H])([H])O[H])Oc(c([H])c([H])c([C@]3([H])Oc(c([H])c(O[H])c([H])c4O[H])c4C(=O)[C@@]3([H])O[H])c5[H])c5O2
Zagreb
194
37 Flag
37
Chi 3 C
2.69492
Chi 3 P
13.9965
Chi V 0
18.4126
Chi V 1
10.7029
Chi V 2
8.20035
C Count
25
Kappa 1
26.6009
Kappa 2
11.0065
Kappa 3
5.17787
N Count
0
O Count
10
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
119.433
Chi 3 Ch
0
Dipole X
0.59033
Dipole Y
4.93614
Dipole Z
-1.36985
Iac Mean
1.49213
Is Chiral
0
Suppress
0
Tcm Name
拳蔘
Chi V 3 C
1.06005
Chi V 3 P
6.00036
Es Sum D O
12.74
Es Sum T N
0
E Adj Equ
591.49
E Adj Mag
795.526
Hba Count
5
Hbd Count
5
Iac Total
85.0516
Jurs Rasa
0.55874
Jurs Rncg
0.10545
Jurs Rncs
5.26545
Jurs Rpcg
0.12627
Jurs Rpcs
0.79294
Jurs Rpsa
0.44125
Jurs Sasa
680.386
Jurs Tasa
380.162
Jurs Tpsa
300.224
Num Atoms
35
Num Bonds
39
Num Rings
5
Shadow Xy
126.077
Shadow Xz
68.8487
Shadow Yz
39.8075
Shadow Nu
3.69264
V Adj Equ
418.776
V Adj Mag
490.261
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/拳蔘/Structure/flavonoids.mol2
Chi V 3 Ch
0
Dipole Mag
5.15659
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
50.22
Es Sum Ss O
22.991
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
23.6998
Kappa 2 Am
9.20583
Kappa 3 Am
4.16786
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
5
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
11.499
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.68
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.752
Es Sum S Ch3
1.413
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-315.198
Jurs Dpsa 3
127.449
Jurs Fnsa 1
0.73163
Jurs Fnsa 2
-2.73013
Jurs Fnsa 3
-0.16473
Jurs Fpsa 1
0.26836
Jurs Fpsa 2
0.42316
Jurs Fpsa 3
0.02259
Jurs Pnsa 1
497.792
Jurs Pnsa 2
-1857.54
Jurs Pnsa 3
-112.079
Jurs Ppsa 1
182.594
Jurs Ppsa 3
15.37
Jurs Wnsa 1
338.691
Jurs Wnsa 2
-1263.84
Jurs Wnsa 3
-76.2572
Jurs Wpsa 1
124.234
Jurs Wpsa 3
10.4575
Num Pi Bonds
0
Tcm Name En
Polygonum bistorta
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
157.098
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
5
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.35
Es Sum Ss Nh2
0
Es Sum Sss Ch
-4.279
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
10
Num H Donors
5
Admet Alog P98
2.592
Admet Ext Ppb
-9.17903
Es Count Aa Ch
8
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
10
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
1
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
22
Num Ring Bonds
28
Organic Count
35
Rad Of Gyration
4.24085
Shadow Xyfrac
0.56839
Shadow Xzfrac
0.64
Shadow Yzfrac
0.66269
Strain Energy
65.05
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
482.121
Molecular Sasa
661.609
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.9309
Shadow Ylength
11.1291
Shadow Zlength
5.39745
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
4
Molecular Savol
587.116
Num Atom Classes
35
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
0.481158
Admet Solubility
-4.659
Minimized Energy
5.91
Molecular Weight
482.120
Molecular Volume
356.37
Molecular Weight
482.436
Num Macro Chains
0
Molecular Formula
C25H22O10
Molecular Formula
C25H22O10
Molecular Formula
C25H22O10
Num Aromatic Bonds
18
Num Aromatic Rings
3
Num Explicit Atoms
35
Num Explicit Bonds
39
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
4
Molecular Polar Sasa
245.121
Num Bridge Head Atoms
0
Num Chain Assemblies
9
Num Meso Stereo Atoms
0
Molecular Solubility
-3.304
Admet Ext Hepatotoxic
-4.32819
Admet Unknown Alog P98
0
Molecular Surface Area
438.93
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
2
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
10
Molecular Polar Surface Area
155.13
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.37
Admet Ext Ppb Applicability#Md
14.531
Fda Maximum Daily Dose (Fdamdd)
0.034
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
17.864
Admet Ext Ppb Applicability#Mdpvalue
8e-06
Molecular Fractional Polar Surface Area
0.353
Admet Ext Hepatotoxic Applicability#Md
11.7782
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000392
Quantitative Estimate Of Drug Likeness（Qed）
0.374