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Herb: 4Ingredient: 1Target: 12Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7130
- Core Entity Id
- 11106
- Source Entity Count
- 1
- Preferred Name
- 5-methyl kaempferol
- Name En
- Pubchem Id
- 5319694
- Smiles Canonical
- COC1=C2C(=CC(=C1)O)OC(=C(C2=O)O)C3=CC=C(C=C3)O
- Molecular Formula
- C16H12O6
- Molecular Weight
- 300.2660
- Inchikey
- ZWWRUVANJRMPKX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12O6/c1-21-11-6-10(18)7-12-13(11)14(19)15(20)16(22-12)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3
- Isomeric Smiles
- COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC=C(C=C3)O)O)O
- Cas Id
- Ob Score
- 41.3980
- Mol Logp
- 2.5854
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6720
- Polar Surface Area
- 96.2200
- Molecular Volume
- 218.1400
- Alogp
- 2.0980
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5-Methyl Kaempferol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5-Methyl kaempferol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5-methyl kaempferol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5-methyl kaempferol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-methyl kaempferol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
22044-80-0
Role
alias
Source
HERB_v2
Preferred
No
Name
22044-80-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS030553044
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS030553044
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60415757
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60415757
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-7772
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-7772
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kaempferol 5-methyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Kaempferol 5-methyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12112539
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12112539
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL15635189
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL15635189
Role
alias
Source
itcmdb_public
Preferred
No
Name
映山红
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YING SHAN HONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Korean Rhododendron
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
22044-80-03,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxychromen-4-one4H-1-Benzopyran-4-one, 3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-AKOS030553044DTXSID60415757FS-7772Kaempferol 5-methyl etherLMPK12112539SCHEMBL15635189映山红YING SHAN HONGKorean Rhododendron
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011814
Npass
NPC69954
Tcmid
14534
Tcmsp
MOL012421
Sym Map
SMIT13174
Pub Chem
5319694
Tcmbank
TCMBANKIN007296TCMBANKIN056609
Etcm Ingredient
5-Methyl kaempferol
Itcmdb Generated
ITX-INGREDIENT-D88D283576D8ITX-INGREDIENT-6737FEF6B2C1
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.60693
Jx
2.062
Jy
2.17291
Bic
0.72138
Cic
0.85249
Phi
3.61229
Sic
0.80883
Log D
0.637
Sc 0
22
Sc 1
24
Sc 2
35
Type
Other ingredients
Alog P
2.098
Chi 0
15.853
Chi 1
10.5072
Chi 2
9.72007
In Ch I
InChI=1S/C16H12O6/c1-21-11-6-10(18)7-12-13(11)14(19)15(20)16(22-12)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3
Mol Wt
300.266
Pmi X
121.542
Energy
33.53
Sc 3 C
9
Sc 3 P
48
Smiles
COC1=C2C(=CC(=C1)O)OC(=C(C2=O)O)C3=CC=C(C=C3)O
Zagreb
118
Chi 3 C
1.70944
Chi 3 P
8.37601
Chi V 0
11.5305
Chi V 1
6.37163
Chi V 2
4.67695
Kappa 1
16.8438
Kappa 2
6.85714
Kappa 3
3.29861
Mol Log P
2.585400000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
78.503
Chi 3 Ch
0
Dipole X
5.26768
Dipole Y
-0.85876
Dipole Z
0.00079
Iac Mean
1.48365
In Ch Ikey
ZWWRUVANJRMPKX-UHFFFAOYSA-N
Is Chiral
0
Ob Score
41.39841.3980609941.398061
Suppress
0
Tcm Name
映山红
Admet Bbb
-1.05
Chi V 3 C
0.57071
Chi V 3 P
3.26939
Es Sum D O
12.359
Es Sum T N
0
E Adj Equ
307.432
E Adj Mag
429.05
Hba Count
3
Hbd Count
3
Iac Total
50.4444
Jurs Rasa
0.57859
Jurs Rncg
0.16556
Jurs Rncs
8.76313
Jurs Rpcg
0.22951
Jurs Rpcs
1.77391
Jurs Rpsa
0.4214
Jurs Sasa
461.264
Jurs Tasa
266.886
Jurs Tpsa
194.377
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
82.8823
Shadow Xz
42.8752
Shadow Yz
23.7554
Shadow Nu
4.45348
Tcm Name2
YING SHAN HONG
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/5732.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
5.33722
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
29.082
Es Sum Ss O
10.592
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.5816
Kappa 2 Am
5.45006
Kappa 3 Am
2.48898
Num Hdonors
3
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
8.337
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.566
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.284
Es Sum S Ch3
1.345
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-213.458
Jurs Dpsa 3
77.5581
Jurs Fnsa 1
0.73138
Jurs Fnsa 2
-1.59444
Jurs Fnsa 3
-0.14806
Jurs Fpsa 1
0.26861
Jurs Fpsa 2
0.26123
Jurs Fpsa 3
0.02009
Jurs Pnsa 1
337.361
Jurs Pnsa 2
-735.456
Jurs Pnsa 3
-68.2912
Jurs Ppsa 1
123.903
Jurs Ppsa 3
9.26691
Jurs Wnsa 1
155.612
Jurs Wnsa 2
-339.239
Jurs Wnsa 3
-31.5003
Jurs Wpsa 1
57.1519
Jurs Wpsa 3
4.27449
Num Pi Bonds
0
Tcm Name En
Korean Rhododendron
Admet Psa 2 D
97.607
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
3
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
6
Num H Donors
3
Admet Alog P98
2.098
Admet Ext Ppb
-3.50839
Drug Likeness
0.672
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
0
Es Count Dss C
3
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
6
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
17
Organic Count
22
Rad Of Gyration
3.30558
Shadow Xyfrac
0.619
Shadow Xzfrac
0.8326
Shadow Yzfrac
0.79012
Strain Energy
33.94
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
300.063
Molecular Sasa
467.345
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.1438
Shadow Ylength
8.84164
Shadow Zlength
3.40043
Admet Bbb Level
3
Isomeric Smiles
COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC=C(C=C3)O)O)O
Molecular Savol
416.702
Molecule Weight
284.28
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.06018
Admet Solubility
-2.955
Canonical Smiles
COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC=C(C=C3)O)O)O
Herb Alias Names
Kaempferol 5-methyl ether22044-80-03,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxychromen-4-oneSCHEMBL15635189DTXSID60415757LMPK121125394H-1-Benzopyran-4-one, 3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-AKOS030553044FS-7772
Minimized Energy
-0.41
Molecular Weight
300.060
Molecular Volume
218.14
Molecular Weight
284.28
Num Macro Chains
0
Molecular Formula
C16H12O6
Molecular Formula
C16H12O6
Molecular Formula
C16H12O6
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
162.057
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.571
Admet Ext Hepatotoxic
0.426805
Admet Unknown Alog P98
0
Molecular Surface Area
281.86
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
96.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.346
Admet Ext Ppb Applicability#Md
10.5481
Fda Maximum Daily Dose (Fdamdd)
0.204
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.6192
Admet Ext Ppb Applicability#Mdpvalue
0.713925
Molecular Fractional Polar Surface Area
0.341
Admet Ext Hepatotoxic Applicability#Md
9.07815
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.006578
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.417953
Quantitative Estimate Of Drug Likeness（Qed）
0.672