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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 44383
- Core Entity Id
- 87394
- Source Entity Count
- 1
- Preferred Name
- 5,6,7,4'-tetramethoxyflavanone
- Name En
- Pubchem Id
- 92171764
- Smiles Canonical
- COc1ccc([C@H]2CC(=O)c3c(cc(OC)c(OC)c3OC)O2)cc1
- Molecular Formula
- C19H20O6
- Molecular Weight
- 344.3580
- Inchikey
- AENXIAWIJGWYCP-CQSZACIVSA-N
- Inchi
- InChI=1S/C19H20O6/c1-21-12-7-5-11(6-8-12)14-9-13(20)17-15(25-14)10-16(22-2)18(23-3)19(17)24-4/h5-8,10,14H,9H2,1-4H3/t14-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.0340
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 5
- Drug Likeness
- Polar Surface Area
- 63.2200
- Molecular Volume
- 280.2300
- Alogp
- 3.0340
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5,6,7,4'-tetramethoxy flavanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5,6,7,4'-tetramethoxyflavanone
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
5,6,7,4'-tetramethoxy flavanone
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN014821
Etcm Ingredient
5,6,7,4'-tetramethoxy flavanone
Itcmdb Generated
ITX-INGREDIENT-6B65B9F3A386ITX-INGREDIENT-91965C4F6BDA
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.44385
Jx
1.93704
Jy
2.06003
Bic
0.67693
Cic
1.19999
Phi
5.26674
Sic
0.74159
Log D
3.034
Sc 0
25
Sc 1
27
Sc 2
38
Alog P
3.034
Chi 0
17.9743
Chi 1
12.1213
Chi 2
10.2835
Pmi X
150.022
Energy
55.95
Sc 3 C
9
Sc 3 P
54
Smiles
[C@]1([H])(c2c([H])c([H])c(OC([H])([H])[H])c([H])c2[H])Oc(c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c3OC([H])([H])[H])c3C(=O)C1([H])[H]
Zagreb
130
37 Flag
37
Chi 3 C
1.48976
Chi 3 P
9.33937
Chi V 0
14.6207
Chi V 1
7.79263
Chi V 2
5.52541
C Count
19
Kappa 1
19.7531
Kappa 2
8.79224
Kappa 3
3.98353
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
91.199
Chi 3 Ch
0
Dipole X
-2.0202
Dipole Y
3.05841
Dipole Z
-0.21106
Iac Mean
1.43276
Is Chiral
0
Tcm Name
萹蓄
Admet Bbb
-0.197
Chi V 3 C
0.60218
Chi V 3 P
4.20027
Es Sum D O
12.758
Es Sum T N
0
E Adj Equ
351.62
E Adj Mag
474.842
Hba Count
6
Hbd Count
0
Iac Total
64.4744
Jurs Rasa
0.83452
Jurs Rncg
0.15846
Jurs Rncs
3.70136
Jurs Rpcg
0.15579
Jurs Rpcs
1.05359
Jurs Rpsa
0.16547
Jurs Sasa
537.445
Jurs Tasa
448.514
Jurs Tpsa
88.9313
Num Atoms
25
Num Bonds
27
Num Rings
3
Shadow Xy
97.9927
Shadow Xz
52.851
Shadow Yz
30.5768
Shadow Nu
4.25786
V Adj Equ
265.211
V Adj Mag
310.764
Mol2 Path
/TCM_database/4.利水渗湿药(27-27)/2.利水通淋药(11-11)/萹蓄/structure/5,6,7,4'-tetramethoxyflavanone.mol2
Chi V 3 Ch
0
Dipole Mag
3.67146
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
27.307
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.724
Kappa 2 Am
7.42881
Kappa 3 Am
3.22316
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
9.116
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.601
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.07
Es Sum S Ch3
6.119
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
148.489
Jurs Dpsa 3
50.9867
Jurs Fnsa 1
0.36185
Jurs Fnsa 2
-0.79776
Jurs Fnsa 3
-0.06185
Jurs Fpsa 1
0.63814
Jurs Fpsa 2
0.69931
Jurs Fpsa 3
0.03302
Jurs Pnsa 1
194.478
Jurs Pnsa 2
-428.748
Jurs Pnsa 3
-33.2361
Jurs Ppsa 1
342.967
Jurs Ppsa 3
17.7506
Jurs Wnsa 1
104.521
Jurs Wnsa 2
-230.429
Jurs Wnsa 3
-17.8626
Jurs Wpsa 1
184.326
Jurs Wpsa 3
9.53997
Num Pi Bonds
0
Tcm Name En
Polygonum aviculare
Level1 Name
4.利水渗湿药(27-27)
Level2 Name
2.利水通淋药(11-11)
Admet Psa 2 D
61.951
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
0.213
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.381
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
0
Admet Alog P98
3.034
Admet Ext Ppb
-0.208725
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
0
Es Count Dss C
1
Es Count S Ch3
4
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
20
Num Ring Bonds
17
Organic Count
25
Rad Of Gyration
3.14112
Shadow Xyfrac
0.56292
Shadow Xzfrac
0.76467
Shadow Yzfrac
0.74789
Strain Energy
43.33
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
344.126
Molecular Sasa
553.552
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.1548
Shadow Ylength
10.1474
Shadow Zlength
4.02895
Level1 Name En
dampness-resolving medicinal
Level2 Name En
water-draining and strangury-relieving medicinal
Admet Bbb Level
2
Molecular Savol
485.94
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
1.62472
Admet Solubility
-4.278
Minimized Energy
12.62
Molecular Weight
344.130
Molecular Volume
280.23
Molecular Weight
344.358
Num Macro Chains
0
Molecular Formula
C19H20O6
Molecular Formula
C19H20O6
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
5
Molecular Polar Sasa
73.6441
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-3.902
Admet Ext Hepatotoxic
-1.77273
Admet Unknown Alog P98
0
Molecular Surface Area
358.28
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
6
Molecular Polar Surface Area
63.22
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.133
Admet Ext Ppb Applicability#Md
8.79351
Fda Maximum Daily Dose (Fdamdd)
0.041
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.25
Admet Ext Ppb Applicability#Mdpvalue
0.998745
Molecular Fractional Polar Surface Area
0.176
Admet Ext Hepatotoxic Applicability#Md
9.93958
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001706
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.10236
Quantitative Estimate Of Drug Likeness（Qed）
0.828