ITCMDBv1
IngredientID 3516

3,5,7,8,3',4',5'-heptamethoxyflavone

C22H24O9

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
3516
Core Entity Id
7093
Source Entity Count
1
Preferred Name
3,5,7,8,3',4',5'-heptamethoxyflavone
Name En
Pubchem Id
5318050
Smiles Canonical
COC1=CC(=CC(=C1OC)OC)C2=C(C(=O)C3=C(O2)C(=C(C=C3OC)OC)OC)OC
Molecular Formula
C22H24O9
Molecular Weight
432.4250
Inchikey
AFQWYRUBZJYCIF-UHFFFAOYSA-N
Inchi
InChI=1S/C22H24O9/c1-24-12-10-15(27-4)20(29-6)21-16(12)17(23)22(30-7)18(31-21)11-8-13(25-2)19(28-5)14(9-11)26-3/h8-10H,1-7H3
Isomeric Smiles
COC1=CC(=CC(=C1OC)OC)C2=C(C(=O)C3=C(O2)C(=C(C=C3OC)OC)OC)OC
Cas Id
Ob Score
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
344.7100
Alogp
2.7260

Names

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

Name
3,5,7, 8,3',4',5'-Heptamethoxyflavone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,5,7,8,3',4',5'--Heptamethoxyflavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,5,7,8,3',4',5'-heptamethoxyflavone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,5,7,8,3',4',5'-heptamethoxyflavone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
21634-52-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
21634-52-6
Role
alias
Source
HERB_v2
Preferred
No
Name
3',4',5',3,5,7,8-Heptamethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
3',4',5',3,5,7,8-Heptamethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,3',4',5,5',7,8-HEPTAMETHOXYFLAVONE
Role
alias
Source
HERB_v2
Preferred
No
Name
3,3',4',5,5',7,8-HEPTAMETHOXYFLAVONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5,7,8-tetramethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5,7,8-tetramethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:182687
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:182687
Role
alias
Source
itcmdb_public
Preferred
No
Name
Conyzatin dimethyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Conyzatin dimethyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N1785
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N1785
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hibiscetin heptamethyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Hibiscetin heptamethyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL16894627
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL16894627
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5,7,8,3',4',5'--heptamethoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
Hibiscetin-heptamethylether
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

Aliases

Additional names normalized into the restored final schema.

3,5,7, 8,3',4',5'-Heptamethoxyflavone3,5,7,8,3',4',5'--Heptamethoxyflavone21634-52-63',4',5',3,5,7,8-Heptamethoxyflavone3,3',4',5,5',7,8-HEPTAMETHOXYFLAVONE3,5,7,8-tetramethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-oneCHEBI:182687Conyzatin dimethyl etherHY-N1785Hibiscetin heptamethyl etherSCHEMBL16894627Hibiscetin-heptamethyletherJIU LI XIANGCommon Jasminorange

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN007575HBIN029376
Npass
NPC163331
Tcmid
31109409619404
Sym Map
SMIT21019
Pub Chem
5318050
Tcmbank
TCMBANKIN013599TCMBANKIN061775TCMBANKIN001488
Etcm Ingredient
Hibiscetin heptamethyl ether
Itcmdb Generated
ITX-INGREDIENT-2529EC7ACBB6ITX-INGREDIENT-6BD7CF758090ITX-INGREDIENT-02B5AC6FC7F7ITX-INGREDIENT-6A3AD14149E8

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.05701
Jx
2.16617
Jy
2.34018
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/c1-24-12-10-15(27-4)20(29-6)21-16(12)17(23)22(30-7)18(31-21)11-8-13(25-2)19(28-5)14(9-11)26-3/h8-10H,1-7H3
Mol Wt
432.4250000000002
Pmi X
326.872
Energy
65.12
Sc 3 C
12
Sc 3 P
70
Smiles
COC1=CC(=CC(=C1OC)OC)C2=C(C(=O)C3=C(O2)C(=C(C=C3OC)OC)OC)OC
Zagreb
160
Chi 3 C
1.8173
Chi 3 P
11.7156
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
3.520200000000002
Sc 3 Ch
0
Version
v2
Alog P Mr
112.2
Chi 3 Ch
0
Dipole X
2.17018
Dipole Y
4.51318
Dipole Z
0.00041
Iac Mean
1.47816
In Ch Ikey
AFQWYRUBZJYCIF-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
九里香
Admet Bbb
-0.716
Chi V 3 C
0.68772
Chi V 3 P
4.7843
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
0.81016
Jurs Rncg
0.11437
Jurs Rncs
1.15196
Jurs Rpcg
0.12983
Jurs Rpcs
0.9094
Jurs Rpsa
0.18983
Jurs Sasa
601.309
Jurs Tasa
487.158
Jurs Tpsa
114.15
Num Atoms
31
Num Bonds
33
Num Rings
3
Shadow Xy
122.978
Shadow Xz
45.1079
Shadow Yz
31.9128
Shadow Nu
4.6372
Tcm Name2
JIU LI XIANG
V Adj Equ
346.895
V Adj Mag
398.93
Mol2 Path
/TCM_database/2007_3d_all/09405.mol2
Reference
11
Chi V 3 Ch
0
Dipole Mag
5.00784
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
44.042
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
4.853
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.792
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.315
Es Sum S Ch3
10.241
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
349.338
Jurs Dpsa 3
62.0608
Jurs Fnsa 1
0.20951
Jurs Fnsa 2
-0.63816
Jurs Fnsa 3
-0.05988
Jurs Fpsa 1
0.79048
Jurs Fpsa 2
1.36111
Jurs Fpsa 3
0.04333
Jurs Pnsa 1
125.985
Jurs Pnsa 2
-383.726
Jurs Pnsa 3
-36.0047
Jurs Ppsa 1
475.324
Jurs Ppsa 3
26.0561
Jurs Wnsa 1
75.756
Jurs Wnsa 2
-230.738
Jurs Wnsa 3
-21.6499
Jurs Wpsa 1
285.816
Jurs Wpsa 3
15.6678
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
-0.708699
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
3.65536
Shadow Xyfrac
0.68136
Shadow Xzfrac
0.84106
Shadow Yzfrac
0.81992
Strain Energy
47.21
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
15.7703
Shadow Ylength
11.4448
Shadow Zlength
3.40081
Admet Bbb Level
3
Isomeric Smiles
COC1=CC(=CC(=C1OC)OC)C2=C(C(=O)C3=C(O2)C(=C(C=C3OC)OC)OC)OC
Molecular Savol
574.214
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.20673
Admet Solubility
-3.928
Canonical Smiles
COC1=CC(=CC(=C1OC)OC)C2=C(C(=O)C3=C(O2)C(=C(C=C3OC)OC)OC)OC
Herb Alias Names
21634-52-6Hibiscetin heptamethyl ether3',4',5',3,5,7,8-Heptamethoxyflavone3,5,7,8-tetramethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-oneConyzatin dimethyl ether3,3',4',5,5',7,8-HEPTAMETHOXYFLAVONESCHEMBL16894627CHEBI:182687HY-N1785
Minimized Energy
17.91
Molecular Weight
432.140
Molecular Volume
344.71
Molecular Weight
432.4 g/mol
Num Macro Chains
0
Molecular Formula
C22H24O9
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
-4.041
Admet Ext Hepatotoxic
0.823788
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
Fda Maximum Daily Dose (Fdamdd)
0.016
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
Quantitative Estimate Of Drug Likeness（Qed）
0.530