Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 1Herb: 12Ingredient: 1Reference: 11Target: 12Links: 36
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31057
- Core Entity Id
- 37704
- Source Entity Count
- 1
- Preferred Name
- Puerarin
- Name En
- Puerarin
- Pubchem Id
- 24211992
- Smiles Canonical
- O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12
- Molecular Formula
- C21H20O9
- Molecular Weight
- 416.3820
- Inchikey
- HKEAFJYKMMKDOR-VPRICQMDSA-N
- Inchi
- InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1
- Isomeric Smiles
- C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
- Cas Id
- 3681-99-0
- Ob Score
- 24.0309
- Mol Logp
- 0.3861
- Num H Donors
- 6
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3550
- Polar Surface Area
- 156.9100
- Molecular Volume
- 303.8900
- Alogp
- -0.0090
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Puerarin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Puerarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Puerarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
puerarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
puerarin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
大枣
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Ziziphus jujuba Mill.
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3681-99-0
Role
alias
Source
HERB_v2
Preferred
No
Name
3681-99-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
3681-99-0
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-3-(4-hydroxyphenyl)-8-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-3-(4-hydroxyphenyl)-8-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]chromone
Role
alias
Source
TCMBank
Preferred
No
Name
8-(beta-D-Glucopyranosyl)-4',7-dihydroxyisoflavone
Role
alias
Source
TCMBank
Preferred
No
Name
8-(beta-D-Glucopyranosyl-7-hydroxy-3- (4-hydroxyphenyl)-4H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
82435_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
ANGC-3681-99-0
Role
alias
Source
TCMBank
Preferred
No
Name
C10524
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:8633
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:8633
Role
alias
Source
itcmdb_public
Preferred
No
Name
Daidzein-8-C-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Daidzein-8-C-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Kakonein
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kakonein
Role
alias
Source
HERB_v2
Preferred
No
Name
NPI 031G
Role
alias
Source
HERB_v2
Preferred
No
Name
NPI 031G
Role
alias
Source
itcmdb_public
Preferred
No
Name
NPI-31G
Role
alias
Source
TCMBank
Preferred
No
Name
P5555_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
Puerarin
Role
alias
Source
TCMBank
Preferred
No
Name
Puerarin 80 mm
Role
alias
Source
HERB_v2
Preferred
No
Name
Puerarin 80 mm
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL14329031
Role
alias
Source
TCMBank
Preferred
No
Name
daidzein 8-C-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.补气药(15-15)
Role
level2_name
Source
TCMBank
Preferred
No
Name
qi-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
大枣Ziziphus jujuba Mill.3681-99-07-hydroxy-3-(4-hydroxyphenyl)-8-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-4H-chromen-4-one7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]-4-chromenone7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]chromone8-(beta-D-Glucopyranosyl)-4',7-dihydroxyisoflavone8-(beta-D-Glucopyranosyl-7-hydroxy-3- (4-hydroxyphenyl)-4H-1-benzopyran-4-one82435_FLUKAANGC-3681-99-0C10524CHEBI:8633Daidzein-8-C-glucosideKakoneinNPI 031GNPI-31GP5555_SIGMAPuerarin 80 mmSCHEMBL14329031daidzein 8-C-glucoside13.补虚药(60-62)tonifying and replenishing medicinal1.补气药(15-15)qi-tonifying medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
3681-99-0
Hit
C0337
Herb
HBIN041253
Npass
NPC124478
Tcmid
18166
Tcmsp
MOL012297
Sym Map
SMIT00321
Tcm Id
1147511476134641346513466134671431614317143181431914320143211465614657146581465914681501415247152791702717028170291703018734187351873618737187382061120612206132061423732237332373423735237362373723738237399859
Pub Chem
242119924425720752818075338444253850745486172
Tcmbank
TCMBANKIN036796
Drug Bank
DB12290
Etcm Ingredient
puerarin
Itcmdb Generated
ITX-INGREDIENT-7376414A35F8
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.00623
Jx
1.68601
Jy
1.77608
Bic
0.74777
Cic
0.90065
Phi
5.5345
Sic
0.81645
Log D
-0.284
Sc 0
30
Sc 1
33
Sc 2
49
Type
Blood ingredients,Other ingredients,QC ingredients
Alog P
-0.009
Chi 0
21.5766
Chi 1
14.3286
Chi 2
13.2252
In Ch I
InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1
Mol Wt
416.3820000000001
Pmi X
276.023
Cas Id
3681-99-0
Energy
41.2
Sc 3 C
13
Sc 3 P
70
Smiles
[C@]1([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(c(c(O[H])c2[H])c(OC([H])=C(c3c([H])c([H])c(O[H])c([H])c3[H])C4=O)c4c2[H])[C@]([H])(O[H])[C@@]1([H])O[H]
Zagreb
164
37 Flag
37
Chi 3 C
2.28295
Chi 3 P
12.1781
Chi V 0
15.5433
Chi V 1
9.20437
Chi V 2
7.14991
C Count
21
Kappa 1
23.168
Kappa 2
9.46938
Kappa 3
4.32
Mol Log P
0.3861000000000004
N Count
0
O Count
9
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
102.246
Chi 3 Ch
0
Dipole X
0.13388
Dipole Y
2.69175
Dipole Z
0.01168
Iac Mean
1.49972
In Ch Ikey
HKEAFJYKMMKDOR-VPRICQMDSA-N
Is Chiral
0
Ob Score
24.03089824.031
Suppress
0
Tcm Name
大枣
Chi V 3 C
0.96345
Chi V 3 P
5.31204
Es Sum D O
13.041
Es Sum T N
0
E Adj Equ
475.282
E Adj Mag
648.242
Hba Count
3
Hbd Count
6
Iac Total
74.9862
Jurs Rasa
0.52927
Jurs Rncg
0.11249
Jurs Rncs
4.58032
Jurs Rpcg
0.15289
Jurs Rpcs
1.18171
Jurs Rpsa
0.47072
Jurs Sasa
570.416
Jurs Tasa
301.908
Jurs Tpsa
268.508
Num Atoms
30
Num Bonds
33
Num Rings
4
Shadow Xy
110.78
Shadow Xz
57.8762
Shadow Yz
34.3634
Shadow Nu
3.90702
V Adj Equ
340.417
V Adj Mag
398.93
Mol2 Path
/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/大枣/structure/3D/puerarin.mol2
Chi V 3 Ch
0
Dipole Mag
2.6951
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
59.731
Es Sum Ss O
11.146
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.7887
Kappa 2 Am
7.9868
Kappa 3 Am
3.50595
Num Hdonors
6
Num Chains
9
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
8.535
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.132
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.184
Es Sum Dss C
-0.208
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
-293.144
Jurs Dpsa 3
117.259
Jurs Fnsa 1
0.75695
Jurs Fnsa 2
-2.6481
Jurs Fnsa 3
-0.18397
Jurs Fpsa 1
0.24304
Jurs Fpsa 2
0.31446
Jurs Fpsa 3
0.0216
Jurs Pnsa 1
431.78
Jurs Pnsa 2
-1510.52
Jurs Pnsa 3
-104.936
Jurs Ppsa 1
138.636
Jurs Ppsa 3
12.3227
Jurs Wnsa 1
246.294
Jurs Wnsa 2
-861.622
Jurs Wnsa 3
-59.8572
Jurs Wpsa 1
79.0802
Jurs Wpsa 3
7.02904
Num Pi Bonds
0
Tcm Name En
Ziziphus jujuba Mill.
Level1 Name
13.补虚药(60-62)
Level2 Name
1.补气药(15-15)
Admet Psa 2 D
160.054
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
6
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.637
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.427
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
9
Num H Donors
6
Admet Alog P98
-0.009
Admet Ext Ppb
-11.9697
Drug Likeness
0.355
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
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
9
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
23
Organic Count
30
Rad Of Gyration
3.63908
Shadow Xyfrac
0.59498
Shadow Xzfrac
0.73122
Shadow Yzfrac
0.72108
Strain Energy
38.15
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
416.111
Molecular Sasa
580.97
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.5852
Shadow Ylength
10.5879
Shadow Zlength
4.50092
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
qi-tonifying medicinal
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
Molecular Savol
514.863
Molecule Weight
416.41
Num Atom Classes
28
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.17342
Admet Solubility
-2.08
Canonical Smiles
C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3C4C(C(C(C(O4)CO)O)O)O)O)O
Herb Alias Names
3681-99-0KakoneinDaidzein-8-C-glucoside7-hydroxy-3-(4-hydroxyphenyl)-8-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-4H-chromen-4-onePuerarin 80 mmCHEBI:8633Daidzein 8-c-glucoside7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-oneNPI 031G
Minimized Energy
3.05
Molecular Weight
416.110
Molecular Volume
303.89
Molecular Weight
416.378
Molecule Formula
C21H20O9
Num Macro Chains
0
Molecular Formula
C21H20O9
Molecular Formula
C21H20O9
Molecular Formula
C21H20O9
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
30
Num Explicit Bonds
33
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
3
Molecular Polar Sasa
268.561
Num Bridge Head Atoms
0
Num Chain Assemblies
9
Num Meso Stereo Atoms
0
Molecular Solubility
-2.371
Admet Ext Hepatotoxic
-0.66416
Admet Unknown Alog P98
0
Molecular Surface Area
378.54
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
9
Molecular Polar Surface Area
156.91
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.462
Admet Ext Ppb Applicability#Md
12.6386
Fda Maximum Daily Dose (Fdamdd)
0.008
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.0684
Admet Ext Ppb Applicability#Mdpvalue
0.017874
Molecular Fractional Polar Surface Area
0.414
Admet Ext Hepatotoxic Applicability#Md
9.97114
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000259
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.09577
Quantitative Estimate Of Drug Likeness（Qed）
0.355