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Herb: 4Ingredient: 1Links: 4
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8120
- Core Entity Id
- 12198
- Source Entity Count
- 1
- Preferred Name
- 7,6'-dihydroxy-3'-methoxyisoflavone
- Name En
- Pubchem Id
- 5316794
- Smiles Canonical
- COC1=CC(=C(C=C1)O)C2=COC3=C(C2=O)C=CC(=C3)O
- Molecular Formula
- C16H12O5
- Molecular Weight
- 284.2670
- Inchikey
- RKJOOKNTHXOANR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12O5/c1-20-10-3-5-14(18)12(7-10)13-8-21-15-6-9(17)2-4-11(15)16(13)19/h2-8,17-18H,1H3
- Isomeric Smiles
- COC1=CC(=C(C=C1)O)C2=COC3=C(C2=O)C=CC(=C3)O
- Cas Id
- Ob Score
- Mol Logp
- 2.8798
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7560
- Polar Surface Area
- 75.9900
- Molecular Volume
- 208.2000
- Alogp
- 2.3660
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7,6'-Dihydroxy-3'-Methoxyisoflavone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
7,6'-Dihydroxy-3'-methoxyisoflavone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7,6'-dihydroxy-3'-methoxyisoflavone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7,6'-dihydroxy-3'-methoxyisoflavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7,6'-dihydroxy-3'-methoxyisoflavone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7-hydroxy-3-(2-hydroxy-5-methoxyphenyl)chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSUOG
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL9992779
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL9992779
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL9992779
Role
alias
Source
itcmdb_public
Preferred
No
Name
土茯苓
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TU FU LING
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
GIabrous Greenbrier
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
7-hydroxy-3-(2-hydroxy-5-methoxyphenyl)chromen-4-oneAC1NSUOGSCHEMBL9992779土茯苓TU FU LINGGIabrous Greenbrier
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012945
Npass
NPC243807
Tcmid
5983
Sym Map
SMIT15115
Pub Chem
5316794
Tcmbank
TCMBANKIN028496TCMBANKIN055750
Etcm Ingredient
7,6'-Dihydroxy-3'-methoxyisoflavone
Itcmdb Generated
ITX-INGREDIENT-37DC2E34B574ITX-INGREDIENT-ACE2E2E43BE7
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.72565
Jx
2.00641
Jy
2.10075
Bic
0.75201
Cic
0.66666
Phi
3.40385
Sic
0.84821
Log D
2.007
Sc 0
21
Sc 1
23
Sc 2
33
Type
Other ingredients
Alog P
2.366
Chi 0
14.9828
Chi 1
10.0966
Chi 2
9.17094
In Ch I
InChI=1S/C16H12O5/c1-20-10-3-5-14(18)12(7-10)13-8-21-15-6-9(17)2-4-11(15)16(13)19/h2-8,17-18H,1H3
Mol Wt
284.2669999999999
Pmi X
107.309
Energy
35.91
Sc 3 C
8
Sc 3 P
45
Smiles
COC1=CC(=C(C=C1)O)C2=COC3=C(C2=O)C=CC(=C3)O
Zagreb
112
Chi 3 C
1.49586
Chi 3 P
8.01884
Chi V 0
11.1606
Chi V 1
6.21827
Chi V 2
4.54204
Kappa 1
15.879
Kappa 2
6.62993
Kappa 3
3.2
Mol Log P
2.879800000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
75.591
Chi 3 Ch
0
Dipole X
-0.38905
Dipole Y
1.00876
Dipole Z
0.00043
Iac Mean
1.44957
In Ch Ikey
RKJOOKNTHXOANR-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
土茯苓
Admet Bbb
-0.638
Chi V 3 C
0.53358
Chi V 3 P
3.25208
Es Sum D O
12.498
Es Sum T N
0
E Adj Equ
287.194
E Adj Mag
398.93
Hba Count
3
Hbd Count
2
Iac Total
47.8358
Jurs Rasa
0.64812
Jurs Rncg
0.19699
Jurs Rncs
10.3847
Jurs Rpcg
0.26337
Jurs Rpcs
1.972
Jurs Rpsa
0.35187
Jurs Sasa
444.574
Jurs Tasa
288.141
Jurs Tpsa
156.433
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
80.0248
Shadow Xz
39.3825
Shadow Yz
25.4353
Shadow Nu
4.11075
Tcm Name2
TU FU LING
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/2420.mol2
Reference
416
Chi V 3 Ch
0
Dipole Mag
1.08118
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
19.349
Es Sum Ss O
10.472
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.6629
Kappa 2 Am
5.23174
Kappa 3 Am
2.38957
Num Hdonors
2
Num Chains
5
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
8.874
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.438
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.262
Es Sum Dss C
-0.066
Es Sum S Ch3
1.501
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-181.311
Jurs Dpsa 3
65.9595
Jurs Fnsa 1
0.70391
Jurs Fnsa 2
-1.28934
Jurs Fnsa 3
-0.12991
Jurs Fpsa 1
0.29608
Jurs Fpsa 2
0.22249
Jurs Fpsa 3
0.01845
Jurs Pnsa 1
312.942
Jurs Pnsa 2
-573.205
Jurs Pnsa 3
-57.753
Jurs Ppsa 1
131.632
Jurs Ppsa 3
8.20655
Jurs Wnsa 1
139.126
Jurs Wnsa 2
-254.832
Jurs Wnsa 3
-25.6755
Jurs Wpsa 1
58.5201
Jurs Wpsa 3
3.64842
Num Pi Bonds
0
Tcm Name En
GIabrous Greenbrier
Admet Psa 2 D
76.791
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
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
5
Num H Donors
2
Admet Alog P98
2.366
Admet Ext Ppb
-1.52614
Drug Likeness
0.756
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
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
5
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
17
Organic Count
21
Rad Of Gyration
3.32322
Shadow Xyfrac
0.61337
Shadow Xzfrac
0.82857
Shadow Yzfrac
0.80141
Strain Energy
35.88
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
284.068
Molecular Sasa
459.962
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.9781
Shadow Ylength
9.33365
Shadow Zlength
3.40036
Admet Bbb Level
3
Isomeric Smiles
COC1=CC(=C(C=C1)O)C2=COC3=C(C2=O)C=CC(=C3)O
Molecular Savol
410.448
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.317735
Admet Solubility
-3.188
Canonical Smiles
COC1=CC(=C(C=C1)O)C2=COC3=C(C2=O)C=CC(=C3)O
Herb Alias Names
SCHEMBL9992779
Minimized Energy
0.03
Molecular Weight
284.070
Molecular Volume
208.2
Molecular Weight
284.26 g/mol
Molecule Formula
C16H12O5
Num Macro Chains
0
Molecular Formula
C16H12O5
Molecular Formula
C16H12O5
Molecular Formula
C16H12O5
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
126.555
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.882
Admet Ext Hepatotoxic
2.69773
Admet Unknown Alog P98
0
Molecular Surface Area
271.2
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
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
75.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.275
Admet Ext Ppb Applicability#Md
9.70726
Fda Maximum Daily Dose (Fdamdd)
0.538
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.93141
Admet Ext Ppb Applicability#Mdpvalue
0.956741
Molecular Fractional Polar Surface Area
0.28
Admet Ext Hepatotoxic Applicability#Md
9.65131
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.129045
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.178932
Quantitative Estimate Of Drug Likeness（Qed）
0.756