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Herb: 10Ingredient: 1Target: 12Links: 22
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4725
- Core Entity Id
- 8442
- Source Entity Count
- 1
- Preferred Name
- 3-methylkempferol
- Name En
- Pubchem Id
- 5280862
- Smiles Canonical
- COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O
- Molecular Formula
- C16H12O6
- Molecular Weight
- 300.2660
- Inchikey
- VJJZJBUCDWKPLC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12O6/c1-21-16-14(20)13-11(19)6-10(18)7-12(13)22-15(16)8-2-4-9(17)5-3-8/h2-7,17-19H,1H3
- Isomeric Smiles
- COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O
- Cas Id
- 1592-70-7
- Ob Score
- 60.1630
- 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
- 217.1100
- Alogp
- 2.0980
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Methylkempferol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-methylkempferol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-methylkempferol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1592-70-7
Role
alias
Source
HERB_v2
Preferred
No
Name
1592-70-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methoxyapigenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methoxyapigenin
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Methylkaempferol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methylkaempferol
Role
alias
Source
HERB_v2
Preferred
No
Name
3-O-Methylkaempferol
Role
alias
Source
HERB_v2
Preferred
No
Name
3-O-Methylkaempferol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Vinylbenzylchloride
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Vinylbenzylchloride
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7,4'-trihydroxy-3-methoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7,4'-trihydroxy-3-methoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isokaempferide
Role
alias
Source
HERB_v2
Preferred
No
Name
Isokaempferide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kaempferol 3-methyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Kaempferol 3-methyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
kaempferol-3-O-methyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
kaempferol-3-O-methyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
小蓟
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIAO JI
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
7.止血药(25-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
hemostatic medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.凉血止血药(8-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-cooling hemostatic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
拽过芹;芳香姜;三齿拉瑞阿;叶果茄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YE GUO QIE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Leafy-fruited Nightshade
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
kaempferol 3-methyl ether;3-Methylkempferol;4',5,7-trihydroxy-3-methoxyflavone;3-methylkaempferol
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
1592-70-73-Methoxyapigenin3-Methylkaempferol3-O-Methylkaempferol4-Vinylbenzylchloride5,7,4'-trihydroxy-3-methoxyflavone5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-oneIsokaempferideKaempferol 3-methyl etherkaempferol-3-O-methyl ether小蓟XIAO JI7.止血药(25-26)hemostatic medicinal1.凉血止血药(8-9)blood-cooling hemostatic medicinal拽过芹;芳香姜;三齿拉瑞阿;叶果茄YE GUO QIELeafy-fruited Nightshadekaempferol 3-methyl ether;3-Methylkempferol;4',5,7-trihydroxy-3-methoxyflavone;3-methylkaempferol
Cross References
Trusted external identifiers retained for this final record.
Cas
1592-70-7
Herb
HBIN008956HBIN008955HBIN009983HBIN031791
Npass
NPC103342
Tcmid
12066255343625440917
Tcmsp
MOL007245
Sym Map
SMIT08717
Pub Chem
5280862
Tcmbank
TCMBANKIN007468TCMBANKIN054478TCMBANKIN061683
Itcmdb Generated
ITX-INGREDIENT-86FB5A5EFB63ITX-INGREDIENT-212A3A65323E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.60693
Jx
2.09191
Jy
2.20532
Bic
0.72138
Cic
0.85249
Phi
3.61229
Sic
0.80883
Log D
0.97
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
9.74202
In Ch I
InChI=1S/C16H12O6/c1-21-16-14(20)13-11(19)6-10(18)7-12(13)22-15(16)8-2-4-9(17)5-3-8/h2-7,17-19H,1H3
Mol Wt
300.266
Pmi X
148.165
Cas Id
1592-70-7
Energy
38
Sc 3 C
9
Sc 3 P
48
Smiles
C1(c2c([H])c([H])c(O[H])c([H])c2[H])=C(OC([H])([H])[H])C(c3c(O1)c([H])c(O[H])c([H])c3O[H])=O
Zagreb
118
37 Flag
37
Chi 3 C
1.72211
Chi 3 P
8.22541
Chi V 0
11.5305
Chi V 1
6.37163
Chi V 2
4.67846
C Count
16
Kappa 1
16.8438
Kappa 2
6.85714
Kappa 3
3.29861
Mol Log P
2.585400000000002
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
78.503
Chi 3 Ch
0
Dipole X
-3.48889
Dipole Y
2.02232
Dipole Z
-0.00054
Iac Mean
1.48365
In Ch Ikey
VJJZJBUCDWKPLC-UHFFFAOYSA-N
Is Chiral
0
Ob Score
60.16360.16307148
Suppress
0
Tcm Name
小蓟
Admet Bbb
-1.05
Chi V 3 C
0.57147
Chi V 3 P
3.25127
Es Sum D O
12.476
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
0.59426
Jurs Rncg
0.16558
Jurs Rncs
8.72878
Jurs Rpcg
0.22977
Jurs Rpcs
1.72037
Jurs Rpsa
0.40573
Jurs Sasa
462.108
Jurs Tasa
274.615
Jurs Tpsa
187.493
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
83.3446
Shadow Xz
38.749
Shadow Yz
27.7929
Shadow Nu
4.06059
Tcm Name2
YE GUO QIE
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/7.止血药(25-26)/1.凉血止血药(8-9)/小蓟/Structures/5,7,4'-trihydroxy-3-methoxyflavone.mol2
Reference
658, 3850, 4669
Chi V 3 Ch
0
Dipole Mag
4.03263
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
28.721
Es Sum Ss O
10.737
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
8.297
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.074
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.479
Es Sum S Ch3
1.318
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-220.099
Jurs Dpsa 3
75.8065
Jurs Fnsa 1
0.73814
Jurs Fnsa 2
-1.60898
Jurs Fnsa 3
-0.14447
Jurs Fpsa 1
0.26185
Jurs Fpsa 2
0.25464
Jurs Fpsa 3
0.01957
Jurs Pnsa 1
341.104
Jurs Pnsa 2
-743.519
Jurs Pnsa 3
-66.7589
Jurs Ppsa 1
121.005
Jurs Ppsa 3
9.04755
Jurs Wnsa 1
157.627
Jurs Wnsa 2
-343.586
Jurs Wnsa 3
-30.8499
Jurs Wpsa 1
55.9172
Jurs Wpsa 3
4.18094
Num Pi Bonds
0
Tcm Name En
XIAO JI
Level1 Name
7.止血药(25-26)
Level2 Name
1.凉血止血药(8-9)
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
-4.04379
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
3.29931
Shadow Xyfrac
0.59691
Shadow Xzfrac
0.82539
Shadow Yzfrac
0.80827
Strain Energy
33.78
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
13.8068
Shadow Ylength
10.1127
Shadow Zlength
3.40019
Level1 Name En
hemostatic medicinal
Level2 Name En
blood-cooling hemostatic medicinal
Admet Bbb Level
3
Isomeric Smiles
COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O
Molecular Savol
416.702
Molecule Weight
300.28
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.259699
Admet Solubility
-2.979
Canonical Smiles
COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O
Herb Alias Names
Isokaempferide1592-70-73-Methoxyapigenin4-Vinylbenzylchloride3-Methylkaempferol3-O-MethylkaempferolKaempferol 3-methyl etherkaempferol-3-O-methyl ether5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-one5,7,4'-trihydroxy-3-methoxyflavone
Minimized Energy
4.22
Molecular Volume
217.11
Molecular Weight
300.263
Num Macro Chains
0
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
-2.351
Admet Ext Hepatotoxic
1.2038
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
10.6247
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.9628
Admet Ext Ppb Applicability#Mdpvalue
0.678157
Molecular Fractional Polar Surface Area
0.341
Admet Ext Hepatotoxic Applicability#Md
9.54816
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.003194
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.213854