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Herb: 1Ingredient: 1Target: 12Links: 13
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8083
- Core Entity Id
- 12156
- Source Entity Count
- 1
- Preferred Name
- 7,30-dihydroxy-5,40,50-trimethoxyisoflavone
- Name En
- Pubchem Id
- Smiles Canonical
- Molecular Formula
- C18H18O7
- Molecular Weight
- 346.3600
- Inchikey
- Inchi
- Isomeric Smiles
- Cas Id
- Ob Score
- 47.3290
- Mol Logp
- 2.4490
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 94.4500
- Molecular Volume
- 271.6500
- Alogp
- 2.4490
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7,30-Dihydroxy-5,40,50-Trimethoxyisoflavone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
7,30-Dihydroxy-5,40,50-Trimethoxyisoflavone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
7,30-dihydroxy-5,40,50-trimethoxyisoflavone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7,30-dihydroxy-5,40,50-trimethoxyisoflavone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7,30-dihydroxy-5,40,50-trimethoxyisoflavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7,30-dihydroxy-5,40,50-trimethoxyisoflavone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012900
Tcmsp
MOL006428
Sym Map
SMIT08044
Tcmbank
TCMBANKIN046821
Etcm Ingredient
7,30-dihydroxy-5,40,50-trimethoxyisoflavone
Itcmdb Generated
ITX-INGREDIENT-D2F38F9B9B39
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.67326
Jx
1.97718
Jy
2.09882
Bic
0.72202
Cic
0.97058
Phi
4.957
Sic
0.79099
Log D
2.412
Sc 0
25
Sc 1
27
Sc 2
39
Type
Other ingredients
Alog P
2.449
Chi 0
18.1375
Chi 1
11.9939
Chi 2
10.6319
Pmi X
151.097
Energy
47.42
Sc 3 C
10
Sc 3 P
55
Zagreb
132
37 Flag
37
Chi 3 C
1.76677
Chi 3 P
9.39424
Chi V 0
14.0295
Chi V 1
7.52625
Chi V 2
5.52454
C Count
18
Kappa 1
19.7531
Kappa 2
8.34714
Kappa 3
3.83999
N Count
0
O Count
7
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
88.511
Chi 3 Ch
0
Dipole X
1.38202
Dipole Y
-2.3168
Dipole Z
0.36946
Iac Mean
1.47815
Is Chiral
0
Ob Score
47.32947.32929147.32929114
Suppress
0
Admet Bbb
-0.895
Chi V 3 C
0.6866
Chi V 3 P
4.12304
Es Sum D O
12.978
Es Sum T N
0
E Adj Equ
357.784
E Adj Mag
490.261
Hba Count
5
Hbd Count
2
Iac Total
63.5606
Jurs Rasa
0.66059
Jurs Rncg
0.1457
Jurs Rncs
7.61828
Jurs Rpcg
0.1573
Jurs Rpcs
1.02581
Jurs Rpsa
0.3394
Jurs Sasa
524.667
Jurs Tasa
346.59
Jurs Tpsa
178.077
Num Atoms
25
Num Bonds
27
Num Rings
3
Shadow Xy
96.3369
Shadow Xz
48.8499
Shadow Yz
29.7064
Shadow Nu
3.95879
V Adj Equ
265.211
V Adj Mag
310.764
Mol2 Path
/TCM_database/2.清热药(64-64)/1.清热泻火药(13-13)/谷精草/structure/7,30-dihydroxy-5,40,50-trimethoxyisoflavone.mol2
Chi V 3 Ch
0
Dipole Mag
2.72287
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
19.834
Es Sum Ss O
21.16
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.6853
Kappa 2 Am
7.00724
Kappa 3 Am
3.08905
Num Chains
7
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
5.805
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.606
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.232
Es Sum S Ch3
4.273
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
24.0805
Jurs Dpsa 3
78.5677
Jurs Fnsa 1
0.47705
Jurs Fnsa 2
-1.18109
Jurs Fnsa 3
-0.11906
Jurs Fpsa 1
0.52294
Jurs Fpsa 2
0.58989
Jurs Fpsa 3
0.03069
Jurs Pnsa 1
250.293
Jurs Pnsa 2
-619.679
Jurs Pnsa 3
-62.4636
Jurs Ppsa 1
274.374
Jurs Ppsa 3
16.1041
Jurs Wnsa 1
131.321
Jurs Wnsa 2
-325.125
Jurs Wnsa 3
-32.7726
Jurs Wpsa 1
143.955
Jurs Wpsa 3
8.44928
Num Pi Bonds
0
Admet Psa 2 D
94.652
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
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.062
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.657
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
2
Admet Alog P98
2.449
Admet Ext Ppb
-3.23959
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
0
Es Sum Sssss P
0
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
17
Organic Count
25
Rad Of Gyration
3.67829
Shadow Xyfrac
0.60463
Shadow Xzfrac
0.73635
Shadow Yzfrac
0.73809
Strain Energy
38.89
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
346.105
Molecular Sasa
536.637
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.2058
Shadow Ylength
9.83172
Shadow Zlength
4.09361
Admet Bbb Level
3
Molecular Savol
473.386
Molecule Weight
346.36
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.89059
Admet Solubility
-3.572
Minimized Energy
8.53
Molecular Weight
346.110
Molecular Volume
271.65
Molecular Weight
346.36
Num Macro Chains
0
Molecular Formula
C18H18O7
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
25
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
138.616
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-2.726
Admet Ext Hepatotoxic
0.215233
Admet Unknown Alog P98
0
Molecular Surface Area
346.17
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
7
Molecular Polar Surface Area
94.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.258
Admet Ext Ppb Applicability#Md
12.1388
Fda Maximum Daily Dose (Fdamdd)
0.589
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.8866
Admet Ext Ppb Applicability#Mdpvalue
0.068714
Molecular Fractional Polar Surface Area
0.272
Admet Ext Hepatotoxic Applicability#Md
9.99346
Admet Ext Cyp2 D6 Applicability#Mdpvalue
3e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.091308
Quantitative Estimate Of Drug Likeness（Qed）
0.878