Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 5Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 58463
- Core Entity Id
- 101474
- Source Entity Count
- 1
- Preferred Name
- 钩藤
- Name En
- Pubchem Id
- 122738
- Smiles Canonical
- Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2
- Molecular Formula
- C30H26O12
- Molecular Weight
- 578.5200
- Inchikey
- XFZJEEAOWLFHDH-NFJBMHMQSA-N
- Inchi
- InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28-,29-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.5650
- Num H Donors
- 10
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 3
- Drug Likeness
- Polar Surface Area
- 220.7500
- Molecular Volume
- 419.8300
- Alogp
- 3.5650
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
钩藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Uncaria sinensis
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Gambir plant (uncaria)
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
procyanidin B-2
Role
alias
Source
TCMBank
Preferred
No
Name
12.平肝息风药(15-15)
Role
level1_name
Source
TCMBank
Preferred
No
Name
liver-pacifying and wind-extinguishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.息风止痉药(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
extinguish wind to arrest convulsions
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
金荞麦
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Fagopyrum dibotrys
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
Name
红花鹿蹄草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HONG HUA LU TI CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Redflower Pyrola
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Uncaria sinensisGambir plant (uncaria)procyanidin B-212.平肝息风药(15-15)liver-pacifying and wind-extinguishing medicinal2.息风止痉药(8-8)extinguish wind to arrest convulsions金荞麦Fagopyrum dibotrys2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal红花鹿蹄草HONG HUA LU TI CAORedflower Pyrola
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN057841TCMBANKIN043000TCMBANKIN057008
Itcmdb Generated
ITX-INGREDIENT-A82E15A1B2FBITX-INGREDIENT-E7AE35C52136ITX-INGREDIENT-5368E7C297C2
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.53479
Jx
1.4999
Jy
1.57051
Bic
0.60088
Cic
1.85752
Phi
7.1913
Sic
0.65552
Log D
3.556
Sc 0
42
Sc 1
47
Sc 2
72
Alog P
3.565
Chi 0
30.0323
Chi 1
19.9385
Chi 2
19.4906
Pmi X
921.492
Energy
119.98
Sc 3 C
20
Sc 3 P
102
Smiles
c1(O[H])c([H])c(O[C@]([H])(c2c([H])c([H])c(O[H])c(O[H])c2[H])[C@]([H])(O[H])[C@@]3([H])c4c(O[C@]([H])(c5c([H])c([H])c(O[H])c(O[H])c5[H])[C@]([H])(O[H])C6([H])[H])c6c(O[H])c([H])c4O[H])c3c(O[H])c1[H]
Zagreb
238
37 Flag
37
Chi 3 C
3.7444
Chi 3 P
17.0105
Chi V 0
21.5786
Chi V 1
12.8095
Chi V 2
10.3258
C Count
30
Kappa 1
31.9611
Kappa 2
12.6543
Kappa 3
5.99769
N Count
0
O Count
12
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
144.213
Chi 3 Ch
0
Dipole X
0.24369
Dipole Y
4.09742
Dipole Z
2.82474
Iac Mean
1.49279
Is Chiral
0
Tcm Name
钩藤
Chi V 3 C
1.4724
Chi V 3 P
7.67349
Es Sum D O
0
Es Sum T N
0
E Adj Equ
768.077
E Adj Mag
1032.47
Hba Count
2
Hbd Count
10
Iac Total
101.51
Jurs Rasa
0.44699
Jurs Rncg
0.08535
Jurs Rncs
2.7801
Jurs Rpcg
0.08119
Jurs Rpcs
0.43143
Jurs Rpsa
0.553
Jurs Sasa
690.539
Jurs Tasa
308.67
Jurs Tpsa
381.869
Num Atoms
42
Num Bonds
47
Num Rings
6
Shadow Xy
143.116
Shadow Xz
61.8622
Shadow Yz
59.6491
Shadow Nu
3.00475
Tcm Name2
Uncaria sinensis
V Adj Equ
529.558
V Adj Mag
616.131
Mol2 Path
/TCM_database/12.平肝息风药(15-15)/2.息风止痉药(8-8)/钩藤/Uncaria sinensis/structure/3D/procyanidin B-1.mol2
Reference
612660
Chi V 3 Ch
0
Dipole Mag
4.98271
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
105.362
Es Sum Ss O
12.107
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
28.5164
Kappa 2 Am
10.5916
Kappa 3 Am
4.84413
Num Chains
13
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
6
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
10.777
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-3.323
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
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
-442.733
Jurs Dpsa 3
150.774
Jurs Fnsa 1
0.82057
Jurs Fnsa 2
-3.7459
Jurs Fnsa 3
-0.20532
Jurs Fpsa 1
0.17942
Jurs Fpsa 2
0.25653
Jurs Fpsa 3
0.01302
Jurs Pnsa 1
566.636
Jurs Pnsa 2
-2586.69
Jurs Pnsa 3
-141.779
Jurs Ppsa 1
123.903
Jurs Ppsa 3
8.99508
Jurs Wnsa 1
391.285
Jurs Wnsa 2
-1786.21
Jurs Wnsa 3
-97.904
Jurs Wpsa 1
85.5599
Jurs Wpsa 3
6.21146
Num Pi Bonds
0
Tcm Name En
Gambir plant (uncaria)
Level1 Name
12.平肝息风药(15-15)
Level2 Name
2.息风止痉药(8-8)
Admet Psa 2 D
226.015
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
10
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.177
Es Sum Ss Nh2
0
Es Sum Sss Ch
-6.581
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
12
Num H Donors
10
Admet Alog P98
3.565
Admet Ext Ppb
-8.50026
Es Count Aa Ch
9
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
15
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
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
26
Num Ring Bonds
34
Organic Count
42
Rad Of Gyration
4.283
Shadow Xyfrac
0.54581
Shadow Xzfrac
0.67219
Shadow Yzfrac
0.68354
Strain Energy
98.79
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
578.142
Molecular Sasa
750.526
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.6291
Shadow Ylength
15.768
Shadow Zlength
5.53427
Level1 Name En
liver-pacifying and wind-extinguishing medicinal
Level2 Name En
extinguish wind to arrest convulsions
Admet Bbb Level
4
Molecular Savol
667.87
Num Atom Classes
42
Num Bridge Bonds
0
Num H Acceptors
12
Num Repeat Units
0
Admet Ext Cyp2 D6
2.33259
Admet Solubility
-7.591
Minimized Energy
21.19
Molecular Volume
419.83
Molecular Weight
578.52
Num Macro Chains
0
Molecular Formula
C30H26O12
Num Aromatic Bonds
24
Num Aromatic Rings
4
Num Explicit Atoms
42
Num Explicit Bonds
47
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
4
Num Rotatable Bonds
3
Molecular Polar Sasa
383.728
Num Bridge Head Atoms
0
Num Chain Assemblies
13
Num Meso Stereo Atoms
0
Molecular Solubility
-2.507
Admet Ext Hepatotoxic
0.137746
Admet Unknown Alog P98
0
Molecular Surface Area
510.83
Num Explicit Hydrogens
0
Num H Donors Lipinski
10
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
1
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
12
Molecular Polar Surface Area
220.75
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.511
Admet Ext Ppb Applicability#Md
15.5021
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
17.5304
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.432
Admet Ext Hepatotoxic Applicability#Md
11.1949
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.003273