Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 12Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21827
- Core Entity Id
- 27447
- Source Entity Count
- 1
- Preferred Name
- Hyfrastine
- Name En
- Pubchem Id
- 442247
- Smiles Canonical
- COc1ccc2c(c1OC)C(=O)O[C@H]2[C@H]1c2cc3c(cc2CCN1C)OCO3
- Molecular Formula
- C21H21NO6
- Molecular Weight
- 383.3950
- Inchikey
- JZUTXVTYJDCMDU-RTBURBONSA-N
- Inchi
- InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.0280
- Num H Donors
- 0
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- Polar Surface Area
- 66.4600
- Molecular Volume
- 298.0600
- Alogp
- 3.0280
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hyfrastine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hyfrastine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hyfrastine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hyfrastine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
白毛茛
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI MAO GEN II
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
GoIden-seaI
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
白毛茛BAI MAO GEN IIGoIden-seaI
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029776
Tcmid
31129
Tcmbank
TCMBANKIN041306
Etcm Ingredient
Hyfrastine
Itcmdb Generated
ITX-INGREDIENT-C0B0D4A51370
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.99467
Jx
1.56379
Jy
1.65644
Bic
0.75579
Cic
0.81267
Phi
4.31362
Sic
0.83095
Log D
2.962
Sc 0
28
Sc 1
32
Sc 2
48
Alog P
3.028
Chi 0
19.4135
Chi 1
13.6177
Chi 2
12.4142
Pmi X
197.647
Energy
83.23
Sc 3 C
12
Sc 3 P
72
Smiles
c12c(OC([H])([H])O1)c([H])c3c(C([H])([H])C([H])([H])N(C([H])([H])[H])[C@@]3([H])[C@]4([H])OC(=O)c(c(OC([H])([H])[H])c(OC([H])([H])[H])c([H])c5[H])c45)c2[H]
Zagreb
160
Chi 3 C
1.90462
Chi 3 P
11.5528
Chi V 0
15.9821
Chi V 1
9.20555
Chi V 2
7.17093
Kappa 1
19.9336
Kappa 2
7.92187
Kappa 3
3.26003
Sc 3 Ch
0
Alog P Mr
100.114
Chi 3 Ch
0
Dipole X
0.78991
Dipole Y
-0.8335
Dipole Z
-2.34533
Iac Mean
1.53334
Is Chiral
0
Tcm Name
白毛茛
Admet Bbb
-0.251
Chi V 3 C
0.92585
Chi V 3 P
5.77103
Es Sum D O
12.751
Es Sum T N
0
E Adj Equ
459.637
E Adj Mag
632.156
Hba Count
6
Hbd Count
0
Iac Total
75.1337
Jurs Rasa
0.75547
Jurs Rncg
0.14429
Jurs Rncs
1.32962
Jurs Rpcg
0.23737
Jurs Rpcs
2.17862
Jurs Rpsa
0.24452
Jurs Sasa
551.488
Jurs Tasa
416.633
Jurs Tpsa
134.855
Num Atoms
28
Num Bonds
32
Num Rings
5
Shadow Xy
96.7935
Shadow Xz
67.7661
Shadow Yz
36.2094
Shadow Nu
2.69855
Tcm Name2
BAI MAO GEN II
V Adj Equ
319.798
V Adj Mag
384
Mol2 Path
/TCM_database/2003_3d_all/3942.mol2
Reference
658754
Chi V 3 Ch
0
Dipole Mag
2.61136
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
0
Es Sum Ss O
27.795
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.934
Kappa 2 Am
6.73477
Kappa 3 Am
2.66925
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
7.769
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
5.971
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.392
Es Sum S Ch3
5.126
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.216
Jurs Dpsa 1
-38.0031
Jurs Dpsa 3
62.3883
Jurs Fnsa 1
0.53445
Jurs Fnsa 2
-1.28369
Jurs Fnsa 3
-0.0757
Jurs Fpsa 1
0.46554
Jurs Fpsa 2
0.58146
Jurs Fpsa 3
0.03743
Jurs Pnsa 1
294.745
Jurs Pnsa 2
-707.937
Jurs Pnsa 3
-41.7451
Jurs Ppsa 1
256.742
Jurs Ppsa 3
20.6432
Jurs Wnsa 1
162.548
Jurs Wnsa 2
-390.419
Jurs Wnsa 3
-23.0219
Jurs Wpsa 1
141.59
Jurs Wpsa 3
11.3844
Num Pi Bonds
0
Tcm Name En
GoIden-seaI
Admet Psa 2 D
65.303
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
0
Es Count Ss O
5
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.989
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.563
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
0
Admet Alog P98
3.028
Admet Ext Ppb
1.31606
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
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
3
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
1
Es Sum Sssss P
0
Num Fragments
1
Num Hydrogens
21
Num Ring Bonds
25
Organic Count
28
Rad Of Gyration
4.14974
Shadow Xyfrac
0.67116
Shadow Xzfrac
0.74092
Shadow Yzfrac
0.67753
Strain Energy
49.34
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
383.137
Molecular Sasa
571.731
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.7103
Shadow Ylength
9.17985
Shadow Zlength
5.82173
Admet Bbb Level
2
Molecular Savol
502.252
Num Atom Classes
28
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.10275
Admet Solubility
-4.956
Minimized Energy
33.89
Molecular Weight
383.140
Molecular Volume
298.06
Molecular Weight
383.395
Num Macro Chains
0
Molecular Formula
C21H21NO6
Molecular Formula
C21H21NO6
Molecular Formula
C21H21NO6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
28
Num Explicit Bonds
32
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
68.7692
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.296
Admet Ext Hepatotoxic
1.43081
Admet Unknown Alog P98
0
Molecular Surface Area
370.19
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
66.46
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.12
Admet Ext Ppb Applicability#Md
10.9042
Fda Maximum Daily Dose (Fdamdd)
0.902
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.7572
Admet Ext Ppb Applicability#Mdpvalue
0.536883
Molecular Fractional Polar Surface Area
0.179
Admet Ext Hepatotoxic Applicability#Md
10.864
Admet Ext Cyp2 D6 Applicability#Mdpvalue
4.8e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.009467
Quantitative Estimate Of Drug Likeness（Qed）
0.755