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Herb: 3Ingredient: 1Target: 12Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20669
- Core Entity Id
- 26155
- Source Entity Count
- 1
- Preferred Name
- Gossypetin hexamethyl ether
- Name En
- Pubchem Id
- 146093
- Smiles Canonical
- COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3OC)OC)OC)OC)OC
- Molecular Formula
- C21H22O8
- Molecular Weight
- 402.3990
- Inchikey
- XBZIUXVIWRAJKB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H22O8/c1-23-12-8-7-11(9-13(12)24-2)18-21(28-6)17(22)16-14(25-3)10-15(26-4)19(27-5)20(16)29-18/h7-10H,1-6H3
- Isomeric Smiles
- COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3OC)OC)OC)OC)OC
- Cas Id
- 7741-47-1
- Ob Score
- 42.8430
- Mol Logp
- 3.5116
- Num H Donors
- 0
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.5940
- Polar Surface Area
- 81.6800
- Molecular Volume
- 329.6200
- Alogp
- 2.7420
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gossypetin Hexamethyl Ether
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gossypetin hexamethyl ether
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gossypetin hexamethyl ether
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gossypetin hexamethyl ether
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(3,4-Dimethoxyphenyl)-3,5,7,8-tetramethoxy-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-Dimethoxyphenyl)-3,5,7,8-tetramethoxy-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-Dimethoxyphenyl)-3,5,7,8-tetramethoxy-4H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dimethoxyphenyl)-3,5,7,8-tetramethoxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dimethoxyphenyl)-3,5,7,8-tetramethoxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dimethoxyphenyl)-3,5,7,8-tetramethoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-dimethoxyphenyl)-3,5,7,8-tetramethoxychromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dimethoxyphenyl)-3,5,7,8-tetramethoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,3',4',5,7,8-Hexamethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
3,3',4',5,7,8-Hexamethoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
3,3',4',5,7,8-Hexamethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5,7,8,3 inverted exclamation marka,4 inverted exclamation marka-Hexamethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5,7,8,3 inverted exclamation marka,4 inverted exclamation marka-Hexamethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5,7,8,3',4'-Hexamethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5,7,8,3',4'-Hexamethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5,7,8,3',4'-Hexamethoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-3,5,7,8-tetramethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-3,5,7,8-tetramethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-3,5,7,8-tetramethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
7741-47-1
Role
alias
Source
TCMBank
Preferred
No
Name
7741-47-1
Role
alias
Source
HERB_v2
Preferred
No
Name
7741-47-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L3SJ8
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID60228122
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60228122
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60228122
Role
alias
Source
TCMBank
Preferred
No
Name
Hexamethylgossypetin
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexamethylgossypetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12113255
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL988273
Role
alias
Source
TCMBank
Preferred
No
Name
gossypetinhexamethyl ether
Role
alias
Source
TCMBank
Preferred
No
Name
荠菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JI CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Shepherdspurse
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-(3,4-Dimethoxyphenyl)-3,5,7,8-tetramethoxy-4H-1-benzopyran-4-one2-(3,4-dimethoxyphenyl)-3,5,7,8-tetramethoxy-4-chromenone2-(3,4-dimethoxyphenyl)-3,5,7,8-tetramethoxy-chromone2-(3,4-dimethoxyphenyl)-3,5,7,8-tetramethoxychromen-4-one3,3',4',5,7,8-Hexamethoxyflavone3,5,7,8,3 inverted exclamation marka,4 inverted exclamation marka-Hexamethoxyflavone3,5,7,8,3',4'-Hexamethoxyflavone4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-3,5,7,8-tetramethoxy-7741-47-1AC1L3SJ8DTXSID60228122HexamethylgossypetinLMPK12113255SCHEMBL988273gossypetinhexamethyl ether荠菜JI CAIShepherdspurse
Cross References
Trusted external identifiers retained for this final record.
Cas
7741-47-1
Herb
HBIN028348
Npass
NPC140364
Tcmid
256348962
Tcmsp
MOL013306
Sym Map
SMIT01081SMIT15673
Tcm Id
22804
Pub Chem
146093
Tcmbank
TCMBANKIN014758TCMBANKIN056008
Itcmdb Generated
ITX-INGREDIENT-F05391B669A4
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.23661
Jx
2.12697
Jy
2.28743
Bic
0.61236
Cic
1.62136
Phi
6.55564
Sic
0.66624
Log D
2.742
Sc 0
29
Sc 1
31
Sc 2
44
Type
Other ingredients
Alog P
2.742
Chi 0
21.129
Chi 1
14.0355
Chi 2
11.6262
In Ch I
InChI=1S/C21H22O8/c1-23-12-8-7-11(9-13(12)24-2)18-21(28-6)17(22)16-14(25-3)10-15(26-4)19(27-5)20(16)29-18/h7-10H,1-6H3
Mol Wt
402.3990000000002
Pmi X
275.636
Cas Id
7741-47-1
Energy
67.25
Sc 3 C
11
Sc 3 P
65
Smiles
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3OC)OC)OC)OC)OC
Zagreb
150
Chi 3 C
1.68122
Chi 3 P
11.0026
Chi V 0
17.0754
Chi V 1
8.60199
Chi V 2
5.88178
Kappa 1
23.6587
Kappa 2
10.5434
Kappa 3
4.48
Mol Log P
3.511600000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
105.736
Chi 3 Ch
0
Dipole X
5.2103
Dipole Y
-1.77762
Dipole Z
-0.05748
Iac Mean
1.46955
In Ch Ikey
XBZIUXVIWRAJKB-UHFFFAOYSA-N
Is Chiral
0
Ob Score
42.84342.84301242.84301244
Suppress
0
Tcm Name
荠菜
Admet Bbb
-0.569
Chi V 3 C
0.63669
Chi V 3 P
4.50311
Es Sum D O
13.261
Es Sum T N
0
E Adj Equ
424.467
E Adj Mag
568.43
Hba Count
8
Hbd Count
0
Iac Total
74.9475
Jurs Rasa
0.80477
Jurs Rncg
0.12616
Jurs Rncs
1.13555
Jurs Rpcg
0.1456
Jurs Rpcs
1.05499
Jurs Rpsa
0.19522
Jurs Sasa
593.631
Jurs Tasa
477.739
Jurs Tpsa
115.892
Num Atoms
29
Num Bonds
31
Num Rings
3
Shadow Xy
114.777
Shadow Xz
50.9946
Shadow Yz
34.2694
Shadow Nu
4.20901
Tcm Name2
JI CAI
V Adj Equ
319.295
V Adj Mag
369.16
Mol2 Path
/TCM_database/2003_3d_all/3557.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
5.5055
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
38.333
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.283
Kappa 2 Am
8.93266
Kappa 3 Am
3.62842
Num Hdonors
0
Num Chains
8
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
6.696
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.855
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.175
Es Sum S Ch3
8.861
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
288.423
Jurs Dpsa 3
61.0596
Jurs Fnsa 1
0.25706
Jurs Fnsa 2
-0.7098
Jurs Fnsa 3
-0.06251
Jurs Fpsa 1
0.74293
Jurs Fpsa 2
1.14072
Jurs Fpsa 3
0.04034
Jurs Pnsa 1
152.604
Jurs Pnsa 2
-421.359
Jurs Pnsa 3
-37.1075
Jurs Ppsa 1
441.027
Jurs Ppsa 3
23.9521
Jurs Wnsa 1
90.5904
Jurs Wnsa 2
-250.131
Jurs Wnsa 3
-22.0282
Jurs Wpsa 1
261.807
Jurs Wpsa 3
14.2187
Num Pi Bonds
0
Tcm Name En
Shepherdspurse
Admet Psa 2 D
79.811
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
7
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
8
Num H Donors
0
Admet Alog P98
2.742
Admet Ext Ppb
-0.216607
Drug Likeness
0.594
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
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
6
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
8
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
17
Organic Count
29
Rad Of Gyration
3.55605
Shadow Xyfrac
0.60727
Shadow Xzfrac
0.77891
Shadow Yzfrac
0.76315
Strain Energy
41.9
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
402.131
Molecular Sasa
619.368
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.6
Shadow Ylength
11.3859
Shadow Zlength
3.9439
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3OC)OC)OC)OC)OC
Molecular Savol
543.396
Molecule Weight
402.43
Num Atom Classes
29
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.76076
Admet Solubility
-3.996
Canonical Smiles
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3OC)OC)OC)OC)OC
Herb Alias Names
3,5,7,8,3',4'-Hexamethoxyflavone7741-47-12-(3,4-Dimethoxyphenyl)-3,5,7,8-tetramethoxy-4H-1-benzopyran-4-one2-(3,4-dimethoxyphenyl)-3,5,7,8-tetramethoxychromen-4-oneDTXSID602281223,3',4',5,7,8-Hexamethoxyflavone4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-3,5,7,8-tetramethoxy-3,5,7,8,3 inverted exclamation marka,4 inverted exclamation marka-HexamethoxyflavoneHexamethylgossypetin
Minimized Energy
25.35
Molecular Volume
329.62
Molecular Weight
402.39
Molecule Formula
C21H22O8
Num Macro Chains
0
Molecular Formula
C21H22O8
Molecular Formula
C21H22O8
Num Rotatable Bonds
7
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
29
Num Explicit Bonds
31
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
7
Molecular Polar Sasa
85.7055
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-4.034
Admet Ext Hepatotoxic
-1.23876
Admet Unknown Alog P98
0
Molecular Surface Area
424.75
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
8
Molecular Polar Surface Area
81.68
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.138
Admet Ext Ppb Applicability#Md
9.62315
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.3717
Admet Ext Ppb Applicability#Mdpvalue
0.966506
Molecular Fractional Polar Surface Area
0.192
Admet Ext Hepatotoxic Applicability#Md
9.25775
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0013
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.332469