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Ingredient: 1Target: 3Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 46546
- Core Entity Id
- 89557
- Source Entity Count
- 1
- Preferred Name
- 5,7,3'-trihydroxy-5'-methoxylisoflavone
- Name En
- Pubchem Id
- 91203449
- Smiles Canonical
- COc1cc(O)cc(-c2coc3cc(O)cc(O)c3c2=O)c1
- Molecular Formula
- C16H12O6
- Molecular Weight
- 300.2630
- Inchikey
- ADKPZCOYGZJTBN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12O6/c1-21-11-3-8(2-9(17)4-11)12-7-22-14-6-10(18)5-13(19)15(14)16(12)20/h2-7,17-19H,1H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.1240
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- Polar Surface Area
- 96.2200
- Molecular Volume
- 217.4600
- Alogp
- 2.1240
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5,7,3'-trihydroxy-5'-methoxylisoflavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5,7,3'-trihydroxy-5'-methoxylisoflavone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
葫芦巴
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Trigonella foenum-graecum
Role
TCM_name_en
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
2.补阳药(22-23)
Role
level2_name
Source
TCMBank
Preferred
No
Name
yang-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
葫芦巴Trigonella foenum-graecum13.补虚药(60-62)tonifying and replenishing medicinal2.补阳药(22-23)yang-tonifying medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN022135
Etcm Ingredient
5,7,3'-trihydroxy-5'-methoxylisoflavone
Itcmdb Generated
ITX-INGREDIENT-2072C374D32CITX-INGREDIENT-4E1ED6DAA7CA
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.62467
Jx
2.02063
Jy
2.12416
Bic
0.72493
Cic
0.83475
Phi
3.61229
Sic
0.81281
Log D
1.487
Sc 0
22
Sc 1
24
Sc 2
35
Alog P
2.124
Chi 0
15.853
Chi 1
10.4904
Chi 2
9.83824
Pmi X
125.215
Energy
32.12
Sc 3 C
9
Sc 3 P
47
Smiles
C1([H])=C(c2c([H])c(OC([H])([H])[H])c([H])c(O[H])c2[H])C(c3c(O1)c([H])c(O[H])c([H])c3O[H])=O
Zagreb
118
37 Flag
37
Chi 3 C
1.79015
Chi 3 P
8.09367
Chi V 0
11.5305
Chi V 1
6.35256
Chi V 2
4.73624
C Count
16
Kappa 1
16.8438
Kappa 2
6.85714
Kappa 3
3.44047
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
77.285
Chi 3 Ch
0
Dipole X
-0.82774
Dipole Y
1.95043
Dipole Z
-0.00043
Iac Mean
1.48365
Is Chiral
0
Tcm Name
葫芦巴
Admet Bbb
-1.042
Chi V 3 C
0.60962
Chi V 3 P
3.27954
Es Sum D O
12.547
Es Sum T N
0
E Adj Equ
307.432
E Adj Mag
429.05
Hba Count
3
Hbd Count
3
Iac Total
50.4444
Jurs Rasa
0.54353
Jurs Rncg
0.17237
Jurs Rncs
8.93912
Jurs Rpcg
0.2354
Jurs Rpcs
1.76256
Jurs Rpsa
0.45646
Jurs Sasa
457.694
Jurs Tasa
248.772
Jurs Tpsa
208.922
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
82.8949
Shadow Xz
39.1789
Shadow Yz
24.5731
Shadow Nu
4.10545
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/葫芦巴/Structure/5,7,3'-trihydroxy-5'-methoxylisoflavone.mol2
Chi V 3 Ch
0
Dipole Mag
2.1188
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
28.973
Es Sum Ss O
10.359
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.5816
Kappa 2 Am
5.45006
Kappa 3 Am
2.60172
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
6.656
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.141
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.206
Es Sum Dss C
-0.325
Es Sum S Ch3
1.44
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-181.871
Jurs Dpsa 3
80.2809
Jurs Fnsa 1
0.69868
Jurs Fnsa 2
-1.46213
Jurs Fnsa 3
-0.15541
Jurs Fpsa 1
0.30131
Jurs Fpsa 2
0.25658
Jurs Fpsa 3
0.01999
Jurs Pnsa 1
319.783
Jurs Pnsa 2
-669.206
Jurs Pnsa 3
-71.1283
Jurs Ppsa 1
137.911
Jurs Ppsa 3
9.1526
Jurs Wnsa 1
146.363
Jurs Wnsa 2
-306.291
Jurs Wnsa 3
-32.555
Jurs Wpsa 1
63.1213
Jurs Wpsa 3
4.18909
Num Pi Bonds
0
Tcm Name En
Trigonella foenum-graecum
Level1 Name
13.补虚药(60-62)
Level2 Name
2.补阳药(22-23)
Admet Psa 2 D
97.607
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
3
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
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
6
Num H Donors
3
Admet Alog P98
2.124
Admet Ext Ppb
-2.90579
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
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
17
Organic Count
22
Rad Of Gyration
3.04245
Shadow Xyfrac
0.65496
Shadow Xzfrac
0.82539
Shadow Yzfrac
0.7971
Strain Energy
33.73
Es Count Ss Ch2
0
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
300.063
Molecular Sasa
469.597
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.9597
Shadow Ylength
9.06633
Shadow Zlength
3.40027
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yang-tonifying medicinal
Admet Bbb Level
3
Molecular Savol
419.58
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
1.17507
Admet Solubility
-2.976
Minimized Energy
-1.61
Molecular Weight
300.060
Molecular Volume
217.46
Molecular Weight
300.263
Num Macro Chains
0
Molecular Formula
C16H12O6
Molecular Formula
C16H12O6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
162.057
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.384
Admet Ext Hepatotoxic
1.99093
Admet Unknown Alog P98
0
Molecular Surface Area
282.53
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
96.22
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.345
Admet Ext Ppb Applicability#Md
9.91244
Fda Maximum Daily Dose (Fdamdd)
0.893
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.6799
Admet Ext Ppb Applicability#Mdpvalue
0.92351
Molecular Fractional Polar Surface Area
0.34
Admet Ext Hepatotoxic Applicability#Md
11.5635
Admet Ext Cyp2 D6 Applicability#Mdpvalue
5.9e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000888
Quantitative Estimate Of Drug Likeness（Qed）
0.672