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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28952
- Core Entity Id
- 35367
- Source Entity Count
- 1
- Preferred Name
- Pallidiflorin
- Name En
- Pubchem Id
- 5320382
- Smiles Canonical
- COC1=CC=C(C=C1)C2=COC3=CC=CC(=C3C2=O)O
- Molecular Formula
- C16H12O4
- Molecular Weight
- 268.2680
- Inchikey
- YCUNGEJJOMKCGZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12O4/c1-19-11-7-5-10(6-8-11)12-9-20-14-4-2-3-13(17)15(14)16(12)18/h2-9,17H,1H3
- Isomeric Smiles
- COC1=CC=C(C=C1)C2=COC3=CC=CC(=C3C2=O)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
- 199.9600
- Alogp
- 2.6080
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pallidiflorin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pallidiflorin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pallidiflorin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pallidiflorin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
pallidiflorin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
133086-79-0
Role
alias
Source
HERB_v2
Preferred
No
Name
133086-79-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 5-hydroxy-3-(4-methoxyphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 5-hydroxy-3-(4-methoxyphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Hydroxy-4'-methoxyisoflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Hydroxy-4'-methoxyisoflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-3-(4-methoxyphenyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-3-(4-methoxyphenyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID2080436
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID2080436
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80157945
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80157945
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12050154
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12050154
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL571121
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL571121
Role
alias
Source
itcmdb_public
Preferred
No
Name
刺果甘草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CI GUO GAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pricklyfruit Licorice
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
133086-79-04H-1-Benzopyran-4-one, 5-hydroxy-3-(4-methoxyphenyl)-5-Hydroxy-4'-methoxyisoflavone5-hydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one5-hydroxy-3-(4-methoxyphenyl)chromen-4-oneDTXCID2080436DTXSID80157945LMPK12050154SCHEMBL571121刺果甘草CI GUO GAN CAOPricklyfruit Licorice
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038648
Npass
NPC45328
Tcmid
16535
Sym Map
SMIT25986
Pub Chem
5320382
Tcmbank
TCMBANKIN018692TCMBANKIN056865
Etcm Ingredient
Pallidiflorin
Itcmdb Generated
ITX-INGREDIENT-0038A87557E3ITX-INGREDIENT-DC8586405923
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.54643
Jx
1.95867
Jy
2.0408
Bic
0.72274
Cic
0.77548
Phi
3.19667
Sic
0.82056
Log D
2.606
Sc 0
20
Sc 1
22
Sc 2
31
Type
Blood ingredients
Alog P
2.608
Chi 0
14.1125
Chi 1
9.7027
Chi 2
8.53499
In Ch I
InChI=1S/C16H12O4/c1-19-11-7-5-10(6-8-11)12-9-20-14-4-2-3-13(17)15(14)16(12)18/h2-9,17H,1H3
Mol Wt
268.268
Pmi X
69.7909
Energy
31.59
Sc 3 C
7
Sc 3 P
43
Smiles
COC1=CC=C(C=C1)C2=COC3=CC=CC(=C3C2=O)O
Zagreb
106
Chi 3 C
1.2128
Chi 3 P
7.66329
Chi V 0
10.7908
Chi V 1
6.08398
Chi V 2
4.35727
Kappa 1
14.9174
Kappa 2
6.40582
Kappa 3
2.9789
Mol Log P
3.174200000000002
Sc 3 Ch
0
Version
v2
Alog P Mr
73.897
Chi 3 Ch
0
Dipole X
-3.36804
Dipole Y
1.63697
Dipole Z
0.0005
Iac Mean
1.40563
In Ch Ikey
YCUNGEJJOMKCGZ-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
刺果甘草
Admet Bbb
-0.234
Chi V 3 C
0.46054
Chi V 3 P
3.18068
Es Sum D O
12.452
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
0.74119
Jurs Rncg
0.22359
Jurs Rncs
8.76827
Jurs Rpcg
0.28977
Jurs Rpcs
2.09962
Jurs Rpsa
0.2588
Jurs Sasa
433.72
Jurs Tasa
321.471
Jurs Tpsa
112.249
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
76.3886
Shadow Xz
42.1094
Shadow Yz
20.1886
Shadow Nu
4.37353
Tcm Name2
CI GUO GAN CAO
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/6588.mol2
Reference
166
Chi V 3 Ch
0
Dipole Mag
3.74477
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
9.825
Es Sum Ss O
10.507
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.7481
Kappa 2 Am
5.01512
Kappa 3 Am
2.197
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
11.833
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.908
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.408
Es Sum Dss C
0.149
Es Sum S Ch3
1.58
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-175.77
Jurs Dpsa 3
51.1033
Jurs Fnsa 1
0.70263
Jurs Fnsa 2
-1.13144
Jurs Fnsa 3
-0.0989
Jurs Fpsa 1
0.29736
Jurs Fpsa 2
0.2057
Jurs Fpsa 3
0.01893
Jurs Pnsa 1
304.745
Jurs Pnsa 2
-490.727
Jurs Pnsa 3
-42.8919
Jurs Ppsa 1
128.975
Jurs Ppsa 3
8.21139
Jurs Wnsa 1
132.174
Jurs Wnsa 2
-212.838
Jurs Wnsa 3
-18.6031
Jurs Wpsa 1
55.9391
Jurs Wpsa 3
3.56144
Num Pi Bonds
0
Tcm Name En
Pricklyfruit 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
2.608
Admet Ext Ppb
-1.54665
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
3.43455
Shadow Xyfrac
0.67042
Shadow Xzfrac
0.83259
Shadow Yzfrac
0.77492
Strain Energy
32.85
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
14.8727
Shadow Ylength
7.66103
Shadow Zlength
3.40061
Admet Bbb Level
2
Isomeric Smiles
COC1=CC=C(C=C1)C2=COC3=CC=CC(=C3C2=O)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
-0.291746
Admet Solubility
-3.555
Canonical Smiles
COC1=CC=C(C=C1)C2=COC3=CC=CC(=C3C2=O)O
Herb Alias Names
5-Hydroxy-4'-methoxyisoflavone133086-79-05-hydroxy-3-(4-methoxyphenyl)chromen-4-oneDTXSID801579454H-1-Benzopyran-4-one, 5-hydroxy-3-(4-methoxyphenyl)-5-hydroxy-3-(4-methoxyphenyl)-4H-chromen-4-oneSCHEMBL571121DTXCID2080436LMPK12050154
Minimized Energy
-1.26
Molecular Weight
268.070
Molecular Volume
199.96
Molecular Weight
268.26 g/mol
Molecule Formula
C16H12O4
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
-3.369
Admet Ext Hepatotoxic
3.33726
Admet Unknown Alog P98
0
Molecular Surface Area
259.87
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
10.1212
Fda Maximum Daily Dose (Fdamdd)
0.064
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.5481
Admet Ext Ppb Applicability#Mdpvalue
0.873319
Molecular Fractional Polar Surface Area
0.214
Admet Ext Hepatotoxic Applicability#Md
11.0969
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.049368
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.004534
Quantitative Estimate Of Drug Likeness（Qed）
0.775