Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27804
- Core Entity Id
- 34088
- Source Entity Count
- 1
- Preferred Name
- Nodifloretin
- Name En
- Pubchem Id
- 5320181
- Smiles Canonical
- COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O)O
- Molecular Formula
- C16H12O7
- Molecular Weight
- 316.2650
- Inchikey
- OZVBXGBZPZBKJO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12O7/c1-22-12-4-7(2-3-8(12)17)11-5-9(18)14-13(23-11)6-10(19)15(20)16(14)21/h2-6,17,19-21H,1H3
- Isomeric Smiles
- COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.2910
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5350
- Polar Surface Area
- 116.4500
- Molecular Volume
- 226.0300
- Alogp
- 2.1520
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nodifloretin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nodifloretin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nodifloretin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Nodifloretin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
nodifloretin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
23494-48-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
23494-48-6
Role
alias
Source
TCMBank
Preferred
No
Name
23494-48-6
Role
alias
Source
HERB_v2
Preferred
No
Name
4',5,6,7-Tetrahydroxy-3'-methoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
4',5,6,7-Tetrahydroxy-3'-methoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4',5,6,7-Tetrahydroxy-3'-methoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 5,6,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 5,6,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 5,6,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4h-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,6,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4h-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4h-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,6,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6,7-trihydroxy-2-4h-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSZ4X
Role
alias
Source
TCMBank
Preferred
No
Name
Batatifolin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Batatifolin
Role
alias
Source
HERB_v2
Preferred
No
Name
Batatifolin
Role
alias
Source
TCMBank
Preferred
No
Name
CTK8H7340
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID50178061
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50178061
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50178061
Role
alias
Source
TCMBank
Preferred
No
Name
Flavone, 4',5,6,7-tetrahydroxy-3'-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Flavone, 4',5,6,7-tetrahydroxy-3'-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Flavone, 4',5,6,7-tetrahydroxy-3'-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12111232
Role
alias
Source
TCMBank
Preferred
No
Name
Nodifloretin
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL6239788
Role
alias
Source
TCMBank
Preferred
No
Name
starbld0027990
Role
alias
Source
HERB_v2
Preferred
No
Name
starbld0027990
Role
alias
Source
itcmdb_public
Preferred
No
Name
蓬莱草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
PENG LAI CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Knotteflower Phyla Herb
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
23494-48-64',5,6,7-Tetrahydroxy-3'-methoxyflavone4H-1-Benzopyran-4-one, 5,6,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-5,6,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4h-chromen-4-one5,6,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one5,6,7-trihydroxy-2-4h-1-benzopyran-4-oneAC1NSZ4XBatatifolinCTK8H7340DTXSID50178061Flavone, 4',5,6,7-tetrahydroxy-3'-methoxy-LMPK12111232SCHEMBL6239788starbld0027990蓬莱草PENG LAI CAOKnotteflower Phyla Herb
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037199
Npass
NPC159087
Tcmid
15639
Sym Map
SMIT16871
Pub Chem
5320181
Tcmbank
TCMBANKIN023918TCMBANKIN056774
Etcm Ingredient
Nodifloretin
Itcmdb Generated
ITX-INGREDIENT-00099CC09420ITX-INGREDIENT-72A81D511457
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.74095
Jx
2.00219
Jy
2.11389
Bic
0.7416
Cic
0.7826
Phi
3.82182
Sic
0.82699
Log D
1.094
Sc 0
23
Sc 1
25
Sc 2
37
Type
Other ingredients
Alog P
2.152
Chi 0
16.7233
Chi 1
10.9179
Chi 2
10.1962
In Ch I
InChI=1S/C16H12O7/c1-22-12-4-7(2-3-8(12)17)11-5-9(18)14-13(23-11)6-10(19)15(20)16(14)21/h2-6,17,19-21H,1H3
Mol Wt
316.2649999999999
Pmi X
130.789
Energy
32.09
Sc 3 C
10
Sc 3 P
51
Smiles
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O)O
Zagreb
124
Chi 3 C
1.86978
Chi 3 P
9.08407
Chi V 0
11.9003
Chi V 1
6.5119
Chi V 2
4.82757
Kappa 1
17.8112
Kappa 2
7.08692
Kappa 3
3.38331
Mol Log P
2.291
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
80.285
Chi 3 Ch
0
Dipole X
-1.9008
Dipole Y
-0.13578
Dipole Z
-0.00026
Iac Mean
1.51011
In Ch Ikey
OZVBXGBZPZBKJO-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
蓬莱草
Chi V 3 C
0.62243
Chi V 3 P
3.41068
Es Sum D O
12.185
Es Sum T N
0
E Adj Equ
327.965
E Adj Mag
459.5
Hba Count
3
Hbd Count
4
Iac Total
52.8539
Jurs Rasa
0.51103
Jurs Rncg
0.14492
Jurs Rncs
6.92577
Jurs Rpcg
0.17484
Jurs Rpcs
1.30914
Jurs Rpsa
0.48896
Jurs Sasa
482.078
Jurs Tasa
246.357
Jurs Tpsa
235.722
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
86.4191
Shadow Xz
42.0687
Shadow Yz
25.0257
Shadow Nu
4.4126
Tcm Name2
PENG LAI CAO
V Adj Equ
238.776
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/6317.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.90563
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
38.41
Es Sum Ss O
10.512
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.5036
Kappa 2 Am
5.66979
Kappa 3 Am
2.57362
Num Hdonors
4
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
5.401
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.903
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.129
Es Sum Dss C
-0.453
Es Sum S Ch3
1.383
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-128.967
Jurs Dpsa 3
93.7728
Jurs Fnsa 1
0.63376
Jurs Fnsa 2
-1.56634
Jurs Fnsa 3
-0.17317
Jurs Fpsa 1
0.36623
Jurs Fpsa 2
0.40507
Jurs Fpsa 3
0.02135
Jurs Pnsa 1
305.523
Jurs Pnsa 2
-755.097
Jurs Pnsa 3
-83.4784
Jurs Ppsa 1
176.556
Jurs Ppsa 3
10.2944
Jurs Wnsa 1
147.286
Jurs Wnsa 2
-364.016
Jurs Wnsa 3
-40.2431
Jurs Wpsa 1
85.1136
Jurs Wpsa 3
4.96273
Num Pi Bonds
0
Tcm Name En
Knotteflower Phyla Herb
Admet Psa 2 D
118.422
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
4
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
7
Num H Donors
4
Admet Alog P98
2.152
Admet Ext Ppb
0.985094
Drug Likeness
0.535
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
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
7
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
17
Organic Count
23
Rad Of Gyration
3.18747
Shadow Xyfrac
0.62757
Shadow Xzfrac
0.82456
Shadow Yzfrac
0.80193
Strain Energy
34.59
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
316.058
Molecular Sasa
479.232
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.0043
Shadow Ylength
9.17759
Shadow Zlength
3.40032
Admet Bbb Level
4
Isomeric Smiles
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O)O
Molecular Savol
428.713
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.862835
Admet Solubility
-3.159
Canonical Smiles
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O)O
Herb Alias Names
Batatifolin23494-48-64',5,6,7-Tetrahydroxy-3'-methoxyflavoneFlavone, 4',5,6,7-tetrahydroxy-3'-methoxy-DTXSID501780615,6,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4h-chromen-4-one4H-1-Benzopyran-4-one, 5,6,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-starbld00279905,6,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
Minimized Energy
-2.5
Molecular Weight
316.060
Molecular Volume
226.03
Molecular Weight
316.26 g/mol
Num Macro Chains
0
Molecular Formula
C16H12O7
Molecular Formula
C16H12O7
Molecular Formula
C16H12O7
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
23
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
197.558
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-1.88
Admet Ext Hepatotoxic
-0.943457
Admet Unknown Alog P98
0
Molecular Surface Area
293.15
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
116.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.412
Admet Ext Ppb Applicability#Md
11.7459
Fda Maximum Daily Dose (Fdamdd)
0.526
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.0774
Admet Ext Ppb Applicability#Mdpvalue
0.160372
Molecular Fractional Polar Surface Area
0.397
Admet Ext Hepatotoxic Applicability#Md
9.68202
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002492
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.169312
Quantitative Estimate Of Drug Likeness（Qed）
0.535