ITCMDBv1
IngredientID 6667

5,7,4'-trimethylapigenin

C18H16O5

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Herb: 11Ingredient: 1Target: 13Links: 24
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
6667
Core Entity Id
10589
Source Entity Count
1
Preferred Name
5,7,4'-trimethylapigenin
Name En
Pubchem Id
79730
Smiles Canonical
COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3OC)OC
Molecular Formula
C18H16O5
Molecular Weight
312.3210
Inchikey
ZXJJBDHPUHUUHD-UHFFFAOYSA-N
Inchi
InChI=1S/C18H16O5/c1-20-12-6-4-11(5-7-12)15-10-14(19)18-16(22-3)8-13(21-2)9-17(18)23-15/h4-10H,1-3H3
Isomeric Smiles
COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3OC)OC
Cas Id
Ob Score
39.8327
Mol Logp
3.4858
Num H Donors
0
Num H Acceptors
5
Num Rotatable Bonds
4
Drug Likeness
0.7380
Polar Surface Area
53.9900
Molecular Volume
239.7500
Alogp
3.0870

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
5,7,4'-Trimethylapigenin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
5,7,4'-Trimethoxyflavone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5,7,4'-Trimethoxyflavone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5,7,4'-Trimethylapigenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5,7,4'-Trimethylapigenin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5,7,4'-trimethoxyflavone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5,7,4'-trimethoxyflavone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5,7,4'-trimethylapigenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5,7,4'-trimethylapigenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5,7,4′-Trimethoxy-fl avone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
枳实;甜橙;橘皮(陈皮);化州柚;柚
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHI SHI;TIAN CHENG;JU PI;HUA ZHOU YOU;YOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Seville Orange Young Fruit;Sweet Orange ;Tangerine Pericarp;Tomentase Pummelo;Pummelo
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4',5,7-Trimethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4',5,7-Trimethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
4',5,7-Trimethoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
4',5,7-Trimethyl-apigenin
Role
alias
Source
TCMBank
Preferred
No
Name
4',5,7-Trimethyl-apigenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
4',5,7-Trimethyl-apigenin
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzenopyran-4-one, 5,7-dimethoxy-2-(4-methoxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 5,7-dimethoxy-2-(4-methoxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
5,7,4'-Trimethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7,4'-Trimethoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7,4'-Trimethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7,4'-Trimethylapigenin
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7,4'-Trimethylapigenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-Dimethoxy-2-(4-methoxyphenyl)-4H-1-benzenopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-Dimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-Dimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dimethoxy-2-(4-methoxyphenyl)-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dimethoxy-2-(4-methoxyphenyl)chromone
Role
alias
Source
TCMBank
Preferred
No
Name
5631-70-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
5631-70-9
Role
alias
Source
HERB_v2
Preferred
No
Name
5631-70-9
Role
alias
Source
TCMBank
Preferred
No
Name
Apigenin trimethyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Apigenin trimethyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
BSPBio_002635
Role
alias
Source
TCMBank
Preferred
No
Name
Flavone, 4',5,7-trimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_002135
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_002516
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_073610
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_000602
Role
alias
Source
TCMBank
Preferred
No
Name
ST5309227
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_000471
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_001138
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001985
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_001684
Role
alias
Source
TCMBank
Preferred
No
Name
Tri-O-methylapigenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tri-O-methylapigenin
Role
alias
Source
HERB_v2
Preferred
No
Name
Trimethylapigenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Trimethylapigenin
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC02566194
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

5,7,4'-Trimethoxyflavone5,7,4′-Trimethoxy-fl avone枳实;甜橙;橘皮(陈皮);化州柚;柚ZHI SHI;TIAN CHENG;JU PI;HUA ZHOU YOU;YOUSeville Orange Young Fruit;Sweet Orange ;Tangerine Pericarp;Tomentase Pummelo;Pummelo4',5,7-Trimethoxyflavone4',5,7-Trimethyl-apigenin4H-1-Benzenopyran-4-one, 5,7-dimethoxy-2-(4-methoxyphenyl)-4H-1-Benzopyran-4-one, 5,7-dimethoxy-2-(4-methoxyphenyl)-5,7-Dimethoxy-2-(4-methoxyphenyl)-4H-1-benzenopyran-4-one5,7-Dimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one5,7-dimethoxy-2-(4-methoxyphenyl)-4-chromenone5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one5,7-dimethoxy-2-(4-methoxyphenyl)chromone5631-70-9Apigenin trimethyl etherBSPBio_002635Flavone, 4',5,7-trimethoxy-KBio3_002135KBioGR_002516Oprea1_073610SPBio_000602ST5309227Spectrum2_000471Spectrum3_001138Spectrum4_001985Spectrum5_001684Tri-O-methylapigeninTrimethylapigeninZINC02566194

Cross References

Trusted external identifiers retained for this final record.

Cas
5631-70-9
Herb
HBIN011244HBIN011245HBIN011246
Npass
NPC101294NPC276905
Tcmid
2189741279
Tcmsp
MOL013279
Sym Map
SMIT13955SMIT18033
Pub Chem
79730
Tcmbank
TCMBANKIN007334TCMBANKIN050758TCMBANKIN061838
Etcm Ingredient
5,7,4'-Trimethoxyflavone
Itcmdb Generated
ITX-INGREDIENT-0F7CAC667E13ITX-INGREDIENT-A999A4D6B24FITX-INGREDIENT-C3430C5FD069

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.50139
Jx
1.93987
Jy
2.04698
Bic
0.69411
Cic
1.02216
Phi
4.36003
Sic
0.77403
Log D
3.087
Sc 0
23
Sc 1
25
Sc 2
35
Type
Other ingredients
Alog P
3.087
Chi 0
16.397
Chi 1
11.1557
Chi 2
9.64925
In Ch I
InChI=1S/C18H16O5/c1-20-12-6-4-11(5-7-12)15-10-14(19)18-16(22-3)8-13(21-2)9-17(18)23-15/h4-10H,1-3H3
Mol Wt
312.321
Pmi X
135.507
Energy
30.32
Sc 3 C
8
Sc 3 P
48
Smiles
COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3OC)OCc1(OC([H])([H])[H])c([H])c(OC(c2c([H])c([H])c(OC([H])([H])[H])c([H])c2[H])=C([H])C3=O)c3c(OC([H])([H])[H])c1[H]
Zagreb
120
Chi 3 C
1.42172
Chi 3 P
8.53508
Chi V 0
13.0827
Chi V 1
7.0029
Chi V 2
4.90619
Kappa 1
17.8112
Kappa 2
7.92
Kappa 3
3.81944
Mol Log P
3.485800000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
86.435
Chi 3 Ch
0
Dipole X
0.78337
Dipole Y
2.97841
Dipole Z
0
Iac Mean
1.42211
In Ch Ikey
ZXJJBDHPUHUUHD-UHFFFAOYSA-N
Is Chiral
0
Ob Score
39.83272339.8327233539.833
Suppress
0
Tcm Name
枳实;甜橙;橘皮(陈皮);化州柚;柚
Admet Bbb
-0.039
Chi V 3 C
0.51761
Chi V 3 P
3.59815
Es Sum D O
12.469
Es Sum T N
0
E Adj Equ
316.2
E Adj Mag
429.05
Hba Count
5
Hbd Count
0
Iac Total
55.4624
Jurs Rasa
0.79525
Jurs Rncg
0.19336
Jurs Rncs
4.30949
Jurs Rpcg
0.22381
Jurs Rpcs
1.62173
Jurs Rpsa
0.20474
Jurs Sasa
504.464
Jurs Tasa
401.175
Jurs Tpsa
103.289
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
89.9283
Shadow Xz
45.1835
Shadow Yz
27.4641
Shadow Nu
4.67363
Tcm Name2
ZHI SHI;TIAN CHENG;JU PI;HUA ZHOU YOU;YOU
V Adj Equ
238.776
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/8599.mol2
Reference
660, 900
Chi V 3 Ch
0
Dipole Mag
3.07971
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
0
Es Sum Ss O
21.512
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.5806
Kappa 2 Am
6.43627
Kappa 3 Am
2.95161
Num Hdonors
0
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
10.621
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.315
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.457
Es Sum Dss C
0.302
Es Sum S Ch3
4.653
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
60.2244
Jurs Dpsa 3
50.9062
Jurs Fnsa 1
0.4403
Jurs Fnsa 2
-0.79549
Jurs Fnsa 3
-0.07445
Jurs Fpsa 1
0.55969
Jurs Fpsa 2
0.48336
Jurs Fpsa 3
0.02646
Jurs Pnsa 1
222.12
Jurs Pnsa 2
-401.292
Jurs Pnsa 3
-37.5535
Jurs Ppsa 1
282.344
Jurs Ppsa 3
13.3527
Jurs Wnsa 1
112.051
Jurs Wnsa 2
-202.437
Jurs Wnsa 3
-18.9444
Jurs Wpsa 1
142.432
Jurs Wpsa 3
6.73596
Num Pi Bonds
0
Tcm Name En
Seville Orange Young Fruit;Sweet Orange ;Tangerine Pericarp;Tomentase Pummelo;Pummelo
Admet Psa 2 D
53.021
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
0
Es Count Ss O
4
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
0
Admet Alog P98
3.087
Admet Ext Ppb
3.92014
Drug Likeness
0.738
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
3
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
16
Num Ring Bonds
17
Organic Count
23
Rad Of Gyration
3.43348
Shadow Xyfrac
0.56323
Shadow Xzfrac
0.83611
Shadow Yzfrac
0.80392
Strain Energy
33.06
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
312.1
Molecular Sasa
513.062
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.8922
Shadow Ylength
10.0467
Shadow Zlength
3.4004
Admet Bbb Level
2
Isomeric Smiles
COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3OC)OC
Molecular Savol
453.82
Molecule Weight
312.34
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.17609
Admet Solubility
-4.332
Canonical Smiles
COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3OC)OC
Herb Alias Names
4',5,7-Trimethoxyflavone5631-70-9Apigenin trimethyl etherTrimethylapigenin5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one5,7,4'-Trimethylapigenin5,7-Dimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-oneTri-O-methylapigenin4',5,7-Trimethyl-apigenin
Minimized Energy
-2.74
Molecular Weight
312.100
Molecular Volume
239.75
Molecular Weight
312.317312.32 g/mol
Num Macro Chains
0
Molecular Formula
C18H16O5
Molecular Formula
C18H16O5
Molecular Formula
C18H16O5
Num Rotatable Bonds
4
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
4
Molecular Polar Sasa
67.6134
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-4.053
Admet Ext Hepatotoxic
1.21061
Admet Unknown Alog P98
0
Molecular Surface Area
318.73
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
53.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.131
Admet Ext Ppb Applicability#Md
9.13419
Fda Maximum Daily Dose (Fdamdd)
0.412
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.0571
Admet Ext Ppb Applicability#Mdpvalue
0.994242
Molecular Fractional Polar Surface Area
0.169
Admet Ext Hepatotoxic Applicability#Md
9.29536
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.107545
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.315578
Quantitative Estimate Of Drug Likeness（Qed）
0.738