Relationship Network
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 47386
- Core Entity Id
- 90397
- Source Entity Count
- 1
- Preferred Name
- 5,7-Dihydroxy-2-propylchromone
- Name En
- Pubchem Id
- 5480902
- Smiles Canonical
- CCCc1cc(=O)c2c(O)cc(O)cc2o1
- Molecular Formula
- C12H12O4
- Molecular Weight
- 220.2210
- Inchikey
- VNMQMINAFBHHBP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H12O4/c1-2-3-8-6-10(15)12-9(14)4-7(13)5-11(12)16-8/h4-6,13-14H,2-3H2,1H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.3970
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- Polar Surface Area
- 66.7600
- Molecular Volume
- 168.0600
- Alogp
- 2.3970
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5,7-Dihydroxy-2-propylchromone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5,7-Dihydroxy-2-propylchromone
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN025022
Etcm Ingredient
5,7-Dihydroxy-2-propylchromone
Itcmdb Generated
ITX-INGREDIENT-2ECA38CC6883ITX-INGREDIENT-53B3166CF2C4
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.75
Jx
2.36466
Jy
2.48157
Bic
0.84091
Cic
0.25
Phi
2.87113
Sic
0.9375
Log D
1.767
Sc 0
16
Sc 1
17
Sc 2
24
Alog P
2.397
Chi 0
11.7067
Chi 1
7.61339
Chi 2
6.99467
Pmi X
72.8644
Energy
17.93
Sc 3 C
6
Sc 3 P
31
Smiles
c1(O[H])c([H])c(OC(C([H])([H])C([H])([H])C([H])([H])[H])=C([H])C2=O)c2c(O[H])c1[H]
Zagreb
82
37 Flag
37
Chi 3 C
1.24198
Chi 3 P
5.37585
Chi V 0
8.85718
Chi V 1
5.10229
Chi V 2
3.66499
C Count
12
Kappa 1
12.4567
Kappa 2
5.10416
Kappa 3
2.6514
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
59.695
Chi 3 Ch
0
Dipole X
-1.63274
Dipole Y
-0.96029
Dipole Z
0.00062
Iac Mean
1.44881
Is Chiral
0
Tcm Name
鹤草芽
Admet Bbb
-0.487
Chi V 3 C
0.40276
Chi V 3 P
2.34205
Es Sum D O
11.704
Es Sum T N
0
E Adj Equ
187.469
E Adj Mag
268.078
Hba Count
2
Hbd Count
2
Iac Total
40.5668
Jurs Rasa
0.62659
Jurs Rncg
0.24959
Jurs Rncs
12.997
Jurs Rpcg
0.31413
Jurs Rpcs
2.35201
Jurs Rpsa
0.3734
Jurs Sasa
385.075
Jurs Tasa
241.285
Jurs Tpsa
143.79
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
63.34
Shadow Xz
36.4168
Shadow Yz
20.454
Shadow Nu
3.80653
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/18.驱虫药(9-9)/鹤草芽/3D/5,7-Dihydroxy-2-propylchromone.mol2
Chi V 3 Ch
0
Dipole Mag
1.89419
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
18.834
Es Sum Ss O
5.424
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.0092
Kappa 2 Am
4.17271
Kappa 3 Am
2.06848
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
2.452
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.056
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.377
Es Sum Dss C
0.27
Es Sum S Ch3
1.976
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-263.346
Jurs Dpsa 3
58.9753
Jurs Fnsa 1
0.84194
Jurs Fnsa 2
-1.21683
Jurs Fnsa 3
-0.14143
Jurs Fpsa 1
0.15805
Jurs Fpsa 2
0.09707
Jurs Fpsa 3
0.01172
Jurs Pnsa 1
324.21
Jurs Pnsa 2
-468.569
Jurs Pnsa 3
-54.4586
Jurs Ppsa 1
60.8646
Jurs Ppsa 3
4.51673
Jurs Wnsa 1
124.845
Jurs Wnsa 2
-180.434
Jurs Wnsa 3
-20.9706
Jurs Wpsa 1
23.4374
Jurs Wpsa 3
1.73927
Num Pi Bonds
0
Tcm Name En
Agrimonia pilosa
Level1 Name
18.驱虫药(9-9)
Admet Psa 2 D
67.861
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
2
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.514
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
2.397
Admet Ext Ppb
-5.26507
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
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
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
12
Num Ring Bonds
11
Organic Count
16
Rad Of Gyration
2.50065
Shadow Xyfrac
0.63274
Shadow Xzfrac
0.82735
Shadow Yzfrac
0.77777
Strain Energy
18.82
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
220.074
Molecular Sasa
394.213
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.9441
Shadow Ylength
7.73358
Shadow Zlength
3.40048
Level1 Name En
worm-expelling medicinal
Admet Bbb Level
2
Molecular Savol
348.399
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
0.509032
Admet Solubility
-2.63
Minimized Energy
-0.89
Molecular Weight
220.070
Molecular Volume
168.06
Molecular Weight
220.221
Num Macro Chains
0
Molecular Formula
C12H12O4
Molecular Formula
C12H12O4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
16
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-1.819
Admet Ext Hepatotoxic
-0.937947
Admet Unknown Alog P98
0
Molecular Surface Area
218.29
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
66.76
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.305
Admet Ext Ppb Applicability#Md
9.73221
Fda Maximum Daily Dose (Fdamdd)
0.528
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.8341
Admet Ext Ppb Applicability#Mdpvalue
0.953447
Molecular Fractional Polar Surface Area
0.305
Admet Ext Hepatotoxic Applicability#Md
10.4223
Admet Ext Cyp2 D6 Applicability#Mdpvalue
4e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.03297
Quantitative Estimate Of Drug Likeness（Qed）
0.813