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Herb: 2Ingredient: 1Target: 13Links: 15
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8467
- Core Entity Id
- 12580
- Source Entity Count
- 1
- Preferred Name
- 7-methoxy-4'-hydroxyflavone
- Name En
- Pubchem Id
- 676307
- Smiles Canonical
- COC1=CC2=C(C=C1)C(=O)C=C(O2)C3=CC=C(C=C3)O
- Molecular Formula
- C16H12O4
- Molecular Weight
- 268.2680
- Inchikey
- DZUKXCCSULKRJA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12O4/c1-19-12-6-7-13-14(18)9-15(20-16(13)8-12)10-2-4-11(17)5-3-10/h2-9,17H,1H3
- Isomeric Smiles
- COC1=CC2=C(C=C1)C(=O)C=C(O2)C3=CC=C(C=C3)O
- Cas Id
- Ob Score
- Mol Logp
- 3.1742
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7750
- Polar Surface Area
- 55.7600
- Molecular Volume
- 201.3400
- Alogp
- 2.8780
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7-Methoxy-4'-hydroxyflavone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7-methoxy-4'-hydroxyflavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7-methoxy-4'-hydroxyflavone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7-methoxy-4'-hydroxyflavone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4'-Hydroxy-7-methoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4'-Hydroxy-7-methoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS024282393
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS024282393
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1600520
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1600520
Role
alias
Source
HERB_v2
Preferred
No
Name
DZUKXCCSULKRJA-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
DZUKXCCSULKRJA-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isopratol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isopratol
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12110036
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12110036
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00017194-01
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00017194-01
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL312254
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL312254
Role
alias
Source
itcmdb_public
Preferred
No
Name
TNP00058
Role
alias
Source
HERB_v2
Preferred
No
Name
TNP00058
Role
alias
Source
itcmdb_public
Preferred
No
Name
云南甘草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUN NAN GAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yunnan Licorice; Yunnan Licorice
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4'-Hydroxy-7-methoxyflavoneAKOS024282393CHEMBL1600520DZUKXCCSULKRJA-UHFFFAOYSA-NIsopratolLMPK12110036NCGC00017194-01SCHEMBL312254TNP00058云南甘草YUN NAN GAN CAOYunnan Licorice; Yunnan Licorice
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013315
Npass
NPC250266
Tcmid
13952
Pub Chem
676307
Tcmbank
TCMBANKIN004903TCMBANKIN053114
Etcm Ingredient
7-Methoxy-4'-hydroxyflavone
Itcmdb Generated
ITX-INGREDIENT-60D9ACFC45D6ITX-INGREDIENT-FB3398E90022
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.54643
Jx
1.93945
Jy
2.02318
Bic
0.72274
Cic
0.77548
Phi
3.19667
Sic
0.82056
Log D
2.453
Sc 0
20
Sc 1
22
Sc 2
31
Alog P
2.878
Chi 0
14.1125
Chi 1
9.66903
Chi 2
8.73997
In Ch I
InChI=1S/C16H12O4/c1-19-12-6-7-13-14(18)9-15(20-16(13)8-12)10-2-4-11(17)5-3-10/h2-9,17H,1H3
Mol Wt
268.268
Pmi X
104.735
Energy
30.12
Sc 3 C
7
Sc 3 P
41
Smiles
COC1=CC2=C(C=C1)C(=O)C=C(O2)C3=CC=C(C=C3)O
Zagreb
106
Chi 3 C
1.36458
Chi 3 P
7.46529
Chi V 0
10.7908
Chi V 1
6.0851
Chi V 2
4.38386
Kappa 1
14.9174
Kappa 2
6.40582
Kappa 3
3.27662
Mol Log P
3.174200000000002
Sc 3 Ch
0
Alog P Mr
75.203
Chi 3 Ch
0
Dipole X
1.24993
Dipole Y
4.72177
Dipole Z
-0.00016
Iac Mean
1.40563
In Ch Ikey
DZUKXCCSULKRJA-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
云南甘草
Admet Bbb
-0.15
Chi V 3 C
0.47485
Chi V 3 P
3.08816
Es Sum D O
12.089
Es Sum T N
0
E Adj Equ
267.266
E Adj Mag
369.16
Hba Count
3
Hbd Count
1
Iac Total
44.9804
Jurs Rasa
0.71301
Jurs Rncg
0.2333
Jurs Rncs
11.9989
Jurs Rpcg
0.29486
Jurs Rpcs
2.13651
Jurs Rpsa
0.28698
Jurs Sasa
445.781
Jurs Tasa
317.848
Jurs Tpsa
127.933
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
76.8056
Shadow Xz
39.4696
Shadow Yz
26.7469
Shadow Nu
4.14749
Tcm Name2
YUN NAN GAN CAO
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/5410.mol2
Reference
1330
Chi V 3 Ch
0
Dipole Mag
4.88441
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
9.289
Es Sum Ss O
10.877
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.7481
Kappa 2 Am
5.01512
Kappa 3 Am
2.42976
Num Hdonors
1
Num Chains
4
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
11.565
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.5
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.445
Es Sum Dss C
0.34
Es Sum S Ch3
1.558
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-186.865
Jurs Dpsa 3
55.9743
Jurs Fnsa 1
0.70959
Jurs Fnsa 2
-1.09775
Jurs Fnsa 3
-0.10959
Jurs Fpsa 1
0.2904
Jurs Fpsa 2
0.18776
Jurs Fpsa 3
0.01598
Jurs Pnsa 1
316.323
Jurs Pnsa 2
-489.356
Jurs Pnsa 3
-48.8505
Jurs Ppsa 1
129.458
Jurs Ppsa 3
7.12379
Jurs Wnsa 1
141.011
Jurs Wnsa 2
-218.145
Jurs Wnsa 3
-21.7767
Jurs Wpsa 1
57.7099
Jurs Wpsa 3
3.17565
Num Pi Bonds
0
Tcm Name En
Yunnan Licorice; Yunnan Licorice
Admet Psa 2 D
55.976
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
1
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
4
Num H Donors
1
Admet Alog P98
2.878
Admet Ext Ppb
0.75535
Drug Likeness
0.775
Es Count Aa Ch
7
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
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 Hacceptors
4
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
17
Organic Count
20
Rad Of Gyration
3.25182
Shadow Xyfrac
0.55734
Shadow Xzfrac
0.82316
Shadow Yzfrac
0.80498
Strain Energy
32.18
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
268.074
Molecular Sasa
450.326
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.1021
Shadow Ylength
9.77208
Shadow Zlength
3.40013
Admet Bbb Level
2
Isomeric Smiles
COC1=CC2=C(C=C1)C(=O)C=C(O2)C3=CC=C(C=C3)O
Molecular Savol
401.316
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.74778
Admet Solubility
-3.81
Canonical Smiles
COC1=CC2=C(C=C1)C(=O)C=C(O2)C3=CC=C(C=C3)O
Herb Alias Names
Isopratol4'-Hydroxy-7-methoxyflavoneTNP00058SCHEMBL312254CHEMBL1600520DZUKXCCSULKRJA-UHFFFAOYSA-NLMPK12110036AKOS024282393NCGC00017194-01
Minimized Energy
-2.06
Molecular Weight
268.070
Molecular Volume
201.34
Molecular Weight
268.26 g/mol
Num Macro Chains
0
Molecular Formula
C16H12O4
Molecular Formula
C16H12O4
Molecular Formula
C16H12O4
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
20
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
91.0535
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.426
Admet Ext Hepatotoxic
1.50894
Admet Unknown Alog P98
0
Molecular Surface Area
259.3
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
55.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.202
Admet Ext Ppb Applicability#Md
10.7451
Fda Maximum Daily Dose (Fdamdd)
0.547
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.96981
Admet Ext Ppb Applicability#Mdpvalue
0.618914
Molecular Fractional Polar Surface Area
0.215
Admet Ext Hepatotoxic Applicability#Md
10.6202
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.122151
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.019318
Quantitative Estimate Of Drug Likeness（Qed）
0.775