ITCMDBv1
IngredientID 3094

3,3',4',5,5',6,7-heptamethoxyflavone

C22H24O9

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Herb: 3Ingredient: 1Target: 11Links: 14
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
3094
Core Entity Id
6627
Source Entity Count
1
Preferred Name
3,3',4',5,5',6,7-heptamethoxyflavone
Name En
Pubchem Id
389001
Smiles Canonical
COc1cc(-c2oc3cc(OC)c(OC)c(OC)c3c(=O)c2OC)cc(OC)c1OC
Molecular Formula
C22H24O9
Molecular Weight
432.4250
Inchikey
CNWLLDUECPZGHJ-UHFFFAOYSA-N
Inchi
InChI=1S/C22H24O9/c1-24-13-8-11(9-14(25-2)19(13)27-4)18-22(30-7)17(23)16-12(31-18)10-15(26-3)20(28-5)21(16)29-6/h8-10H,1-7H3
Isomeric Smiles
COC1=C(C(=C(C(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)OC)OC)OC
Cas Id
Ob Score
31.9750
Mol Logp
3.5202
Num H Donors
0
Num H Acceptors
9
Num Rotatable Bonds
8
Drug Likeness
0.5300
Polar Surface Area
90.9100
Molecular Volume
343.6800
Alogp
2.7260

Names

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

Name
3,3',4',5,5',6,7-Heptamethoxyflavone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3,3',4',5,5',6,7-Heptamethoxyflavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,3',4',5,5',6,7-Heptamethoxyflavone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,3',4',5,5',6,7-heptamethoxyflavone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,3',4',5,5',6,7-heptamethoxyflavone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,5,6,7-Tetramethoxy-2-(3,4,5-Trimethoxyphenyl)Chromone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,5,6,7-tetramethoxy-2-(3,4,5-trimethoxyphenyl)chromone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,5,6,7-tetramethoxy-2-(3,4,5-trimethoxyphenyl)chromone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,5,6,7-tetramethoxy-2-(3,4,5-trimethoxyphenyl)chromone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
JIU LI XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Jasminorange
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
17245-30-6
Role
alias
Source
HERB_v2
Preferred
No
Name
17245-30-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
3',4',5',3,5,6,7-Heptamethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3',4',5',3,5,6,7-Heptamethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
3,3',4',5,5',6,7-Heptamethoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
3,5,6,7,3',4',5'-Heptamethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5,6,7,3',4',5'-Heptamethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5,6,7-Tetramethoxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5,6,7-Tetramethoxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
3,5,6,7-Tetramethoxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5,6,7-tetramethoxy-2-(3,4,5-trimethoxyphenyl)-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
3,5,6,7-tetramethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
3,5,6,7-tetramethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5,6,7-tetramethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6,7-trimethoxy-2-(2,3,4,5-tetramethoxyphenyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6,7-trimethoxy-2-(2,3,4,5-tetramethoxyphenyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
87402-97-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
87402-97-9
Role
alias
Source
HERB_v2
Preferred
No
Name
AIDS-149571
Role
alias
Source
TCMBank
Preferred
No
Name
Agehoustin B
Role
alias
Source
HERB_v2
Preferred
No
Name
Agehoustin B
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:196398
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:196398
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:196399
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:196399
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1964508
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1964508
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3109440
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3109440
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12111286
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12111286
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCI60_030817
Role
alias
Source
HERB_v2
Preferred
No
Name
NCI60_030817
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC684433
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC684433
Role
alias
Source
TCMBank
Preferred
No
Name
NSC684433
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC685706
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC685706
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL16894654
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL16894654
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL22680507
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL22680507
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

3,5,6,7-Tetramethoxy-2-(3,4,5-Trimethoxyphenyl)ChromoneJIU LI XIANGCommon Jasminorange17245-30-63',4',5',3,5,6,7-Heptamethoxyflavone3,5,6,7,3',4',5'-Heptamethoxyflavone3,5,6,7-Tetramethoxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one3,5,6,7-tetramethoxy-2-(3,4,5-trimethoxyphenyl)-4-chromenone3,5,6,7-tetramethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one5,6,7-trimethoxy-2-(2,3,4,5-tetramethoxyphenyl)chromen-4-one87402-97-9AIDS-149571Agehoustin BCHEBI:196398CHEBI:196399CHEMBL1964508CHEMBL3109440LMPK12111286NCI60_030817NSC684433NSC685706SCHEMBL16894654SCHEMBL22680507

Cross References

Trusted external identifiers retained for this final record.

Cas
17245-30-6
Herb
HBIN007080HBIN007554
Npass
NPC181250
Tcmid
31080407569402
Tcmsp
MOL004598
Sym Map
SMIT06488SMIT19225
Pub Chem
389001389484
Tcmbank
TCMBANKIN035679TCMBANKIN061774
Itcmdb Generated
ITX-INGREDIENT-F1AA3AF1C9A6

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.05701
Jx
2.1354
Jy
2.30621
Bic
0.57059
Cic
1.89718
Phi
7.31264
Sic
0.61705
Log D
2.726
Sc 0
31
Sc 1
33
Sc 2
47
Type
Other ingredients
Alog P
2.726
Chi 0
22.7064
Chi 1
14.9842
Chi 2
12.3567
In Ch I
InChI=1S/C22H24O9/c1-24-13-8-11(9-14(25-2)19(13)27-4)18-22(30-7)17(23)16-12(31-18)10-15(26-3)20(28-5)21(16)29-6/h8-10H,1-7H3InChI=1S/C22H24O9/c1-24-15-8-11(18(26-3)22(30-7)20(15)28-5)13-9-12(23)17-14(31-13)10-16(25-2)19(27-4)21(17)29-6/h8-10H,1-7H3
Mol Wt
432.4250000000002
Pmi X
291.618
Energy
65.91
Sc 3 C
12
Sc 3 P
70
Smiles
C([H])([H])([H])Oc1c([H])c(OC(c2c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c(OC([H])([H])[H])c2[H])=C(OC([H])([H])[H])C3=O)c3c(OC([H])([H])[H])c1OC([H])([H])[H]COC1=CC(=CC(=C1OC)OC)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)OC
Zagreb
160
Chi 3 C
1.8173
Chi 3 P
11.6932
Chi V 0
18.4063
Chi V 1
9.13103
Chi V 2
6.22603
Kappa 1
25.6198
Kappa 2
11.4215
Kappa 3
4.8
Mol Log P
3.52023.520200000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
112.2
Chi 3 Ch
0
Dipole X
2.69697
Dipole Y
3.12928
Dipole Z
-0.00125
Iac Mean
1.47816
In Ch Ikey
CNWLLDUECPZGHJ-UHFFFAOYSA-NSHRSLVWLFNSTLK-UHFFFAOYSA-N
Is Chiral
0
Ob Score
31.97495931.9749592731.975
Suppress
0
Admet Bbb
-0.716
Chi V 3 C
0.68772
Chi V 3 P
4.77641
Es Sum D O
13.384
Es Sum T N
0
E Adj Equ
461.799
E Adj Mag
616.131
Hba Count
9
Hbd Count
0
Iac Total
81.2989
Jurs Rasa
0.83555
Jurs Rncg
0.11375
Jurs Rncs
1.07256
Jurs Rpcg
0.12983
Jurs Rpcs
0.94074
Jurs Rpsa
0.16444
Jurs Sasa
625.241
Jurs Tasa
522.421
Jurs Tpsa
102.82
Num Atoms
31
Num Bonds
33
Num Rings
3
Shadow Xy
123.186
Shadow Xz
48.7773
Shadow Yz
32.4926
Shadow Nu
5.01763
Tcm Name2
JIU LI XIANG
V Adj Equ
346.895
V Adj Mag
398.93
Mol2 Path
/TCM_database/2003_3d_all/3784.mol2
Reference
6,11
Chi V 3 Ch
0
Dipole Mag
4.13111
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
43.93
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
23.1985
Kappa 2 Am
9.77181
Kappa 3 Am
3.93472
Num Hdonors
0
Num Chains
9
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
4.871
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.863
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.286
Es Sum S Ch3
10.235
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
392.55
Jurs Dpsa 3
59.3314
Jurs Fnsa 1
0.18608
Jurs Fnsa 2
-0.56678
Jurs Fnsa 3
-0.051
Jurs Fpsa 1
0.81391
Jurs Fpsa 2
1.40149
Jurs Fpsa 3
0.0439
Jurs Pnsa 1
116.346
Jurs Pnsa 2
-354.372
Jurs Pnsa 3
-31.8822
Jurs Ppsa 1
508.896
Jurs Ppsa 3
27.4493
Jurs Wnsa 1
72.7441
Jurs Wnsa 2
-221.568
Jurs Wnsa 3
-19.934
Jurs Wpsa 1
318.183
Jurs Wpsa 3
17.1624
Num Pi Bonds
0
Tcm Name En
Common Jasminorange
Admet Psa 2 D
88.741
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
8
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
9
Num H Donors
0
Admet Alog P98
2.726
Admet Ext Ppb
-0.281056
Drug Likeness
0.53
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
9
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
7
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
9
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
17
Organic Count
31
Rad Of Gyration
3.71094
Shadow Xyfrac
0.6253
Shadow Xzfrac
0.83979
Shadow Yzfrac
0.82758
Strain Energy
48.15
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
432.142
Molecular Sasa
655.553
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.0715
Shadow Ylength
11.5398
Shadow Zlength
3.4023
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C(=C(C(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)OC)OC)OCCOC1=CC(=CC(=C1OC)OC)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)OC
Molecular Savol
574.214
Molecule Weight
432.46
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.9053
Admet Solubility
-3.904
Canonical Smiles
COC1=C(C(=C(C(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)OC)OC)OCCOC1=CC(=CC(=C1OC)OC)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)OC
Herb Alias Names
Agehoustin B5,6,7-trimethoxy-2-(2,3,4,5-tetramethoxyphenyl)chromen-4-oneNSC685706CHEMBL1964508SCHEMBL22680507CHEBI:196399LMPK12111286NSC-685706NCI60_03081787402-97-9
Minimized Energy
17.76
Molecular Volume
343.68
Molecular Weight
432.42432.421
Num Macro Chains
0
Molecular Formula
C22H24O9
Molecular Formula
C22H24O9
Num Rotatable Bonds
8
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
31
Num Explicit Bonds
33
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
8
Molecular Polar Sasa
91.7362
Num Bridge Head Atoms
0
Num Chain Assemblies
9
Num Meso Stereo Atoms
0
Molecular Solubility
-4.059
Admet Ext Hepatotoxic
1.9179
Admet Unknown Alog P98
0
Molecular Surface Area
460.11
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
9
Molecular Polar Surface Area
90.91
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.139
Admet Ext Ppb Applicability#Md
9.60979
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.1999
Admet Ext Ppb Applicability#Mdpvalue
0.96788
Molecular Fractional Polar Surface Area
0.197
Admet Ext Hepatotoxic Applicability#Md
9.04175
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.436036