ITCMDBv1
IngredientID 20667

Gossypetin-7-methylether

C16H12O8

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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 3Ingredient: 1Target: 12Links: 15
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
20667
Core Entity Id
26153
Source Entity Count
1
Preferred Name
Gossypetin-7-methylether
Name En
Pubchem Id
5317830
Smiles Canonical
COC1=C(C2=C(C(=C1)O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)O)O
Molecular Formula
C16H12O8
Molecular Weight
332.2640
Inchikey
UMZXFBIHFDLFCP-UHFFFAOYSA-N
Inchi
InChI=1S/C16H12O8/c1-23-10-5-9(19)11-13(21)14(22)15(24-16(11)12(10)20)6-2-3-7(17)8(18)4-6/h2-5,17-20,22H,1H3
Isomeric Smiles
COC1=C(C2=C(C(=C1)O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)O)O
Cas Id
Ob Score
26.0260
Mol Logp
1.9966
Num H Donors
5
Num H Acceptors
8
Num Rotatable Bonds
2
Drug Likeness
0.3540
Polar Surface Area
136.6800
Molecular Volume
231.8600
Alogp
1.6140

Names

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

Name
Gossypetin-7-Methylether
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gossypetin-7-methylether
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gossypetin-7-methylether
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gossypetin-7-methylether
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gossypetin-7-methylether
Role
preferred
Source
TCMBank
Preferred
Yes
Name
18799-01-4
Role
alias
Source
HERB_v2
Preferred
No
Name
18799-01-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-3,5 ,8-trihydroxy-7-methoxy-4h-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-3,5 ,8-trihydroxy-7-methoxy-4h-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-3,5 ,8-trihydroxy-7-methoxy-4h-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-3,5,8-trihydroxy-7-methoxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-3,5,8-trihydroxy-7-methoxy-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-3,5,8-trihydroxy-7-methoxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-3,5,8-trihydroxy-7-methoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-3,5,8-trihydroxy-7-methoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,3',4',5,8-Pentahydroxy-7-methoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSW2X
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:196354
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:196354
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4095311
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4095311
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12113233
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12113233
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12113233
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ranupetin
Role
alias
Source
HERB_v2
Preferred
No
Name
Ranupetin
Role
alias
Source
TCMBank
Preferred
No
Name
Ranupetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
gossypetin-7-methylether
Role
alias
Source
TCMBank
Preferred
No
Name
地羊鹊
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DI YANG QUE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Birdsfoot TrefoiI
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

18799-01-42-(3,4-dihydroxyphenyl)-3,5 ,8-trihydroxy-7-methoxy-4h-1-benzopyran-4-one2-(3,4-dihydroxyphenyl)-3,5,8-trihydroxy-7-methoxy-4-chromenone2-(3,4-dihydroxyphenyl)-3,5,8-trihydroxy-7-methoxy-chromen-4-one2-(3,4-dihydroxyphenyl)-3,5,8-trihydroxy-7-methoxy-chromone2-(3,4-dihydroxyphenyl)-3,5,8-trihydroxy-7-methoxychromen-4-one3,3',4',5,8-Pentahydroxy-7-methoxyflavoneAC1NSW2XCHEBI:196354CHEMBL4095311LMPK12113233Ranupetin地羊鹊DI YANG QUEBirdsfoot TrefoiI

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN028346
Npass
NPC32420
Tcmid
8963
Tcmsp
MOL013307
Sym Map
SMIT01132
Pub Chem
5317830
Tcmbank
TCMBANKIN014107TCMBANKIN056009
Etcm Ingredient
Gossypetin-7-methylether
Itcmdb Generated
ITX-INGREDIENT-446CD4502E0DITX-INGREDIENT-F95C7E9EB6F7

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.73643
Jx
2.10426
Jy
2.2333
Bic
0.73444
Cic
0.84852
Phi
4.03231
Sic
0.81493
Log D
0.918
Sc 0
24
Sc 1
26
Sc 2
39
Type
Other ingredients
Alog P
1.614
Chi 0
17.5935
Chi 1
11.3454
Chi 2
10.6271
In Ch I
InChI=1S/C16H12O8/c1-23-10-5-9(19)11-13(21)14(22)15(24-16(11)12(10)20)6-2-3-7(17)8(18)4-6/h2-5,17-20,22H,1H3
Mol Wt
332.264
Pmi X
169.448
Energy
34.94
Sc 3 C
11
Sc 3 P
55
Smiles
COC1=C(C2=C(C(=C1)O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)O)O
Zagreb
130
Chi 3 C
2.00106
Chi 3 P
9.66966
Chi V 0
12.2702
Chi V 1
6.65816
Chi V 2
4.96309
Kappa 1
18.7811
Kappa 2
7.31886
Kappa 3
3.35999
Mol Log P
1.996600000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
81.891
Chi 3 Ch
0
Dipole X
7.23811
Dipole Y
-1.91913
Dipole Z
0.00124
Iac Mean
1.53049
In Ch Ikey
UMZXFBIHFDLFCP-UHFFFAOYSA-N
Is Chiral
0
Ob Score
26.02626.02615426.02615429
Suppress
0
Tcm Name
地羊鹊
Chi V 3 C
0.6633
Chi V 3 P
3.51834
Es Sum D O
12.313
Es Sum T N
0
E Adj Equ
348.78
E Adj Mag
490.261
Hba Count
3
Hbd Count
5
Iac Total
55.0977
Jurs Rasa
0.44392
Jurs Rncg
0.1276
Jurs Rncs
5.03151
Jurs Rpcg
0.17096
Jurs Rpcs
1.32136
Jurs Rpsa
0.55607
Jurs Sasa
490.209
Jurs Tasa
217.615
Jurs Tpsa
272.594
Num Atoms
24
Num Bonds
26
Num Rings
3
Shadow Xy
89.5652
Shadow Xz
43.8878
Shadow Yz
24.2559
Shadow Nu
4.55977
Tcm Name2
DI YANG QUE
V Adj Equ
251.94
V Adj Mag
296.423
Mol2 Path
/TCM_database/2003_3d_all/3558.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
7.48821
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
49.011
Es Sum Ss O
10.252
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.4286
Kappa 2 Am
5.89068
Kappa 3 Am
2.57346
Num Hdonors
5
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
4.503
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-2.835
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-2.16
Es Sum S Ch3
1.247
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-175.742
Jurs Dpsa 3
105.807
Jurs Fnsa 1
0.67925
Jurs Fnsa 2
-1.91598
Jurs Fnsa 3
-0.19194
Jurs Fpsa 1
0.32074
Jurs Fpsa 2
0.41894
Jurs Fpsa 3
0.0239
Jurs Pnsa 1
332.976
Jurs Pnsa 2
-939.228
Jurs Pnsa 3
-94.0888
Jurs Ppsa 1
157.234
Jurs Ppsa 3
11.7186
Jurs Wnsa 1
163.228
Jurs Wnsa 2
-460.418
Jurs Wnsa 3
-46.1232
Jurs Wpsa 1
77.0773
Jurs Wpsa 3
5.74457
Num Pi Bonds
0
Tcm Name En
Birdsfoot TrefoiI
Admet Psa 2 D
139.238
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
5
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
8
Num H Donors
5
Admet Alog P98
1.614
Admet Ext Ppb
-5.01816
Drug Likeness
0.354
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
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
8
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
17
Organic Count
24
Rad Of Gyration
3.43304
Shadow Xyfrac
0.64158
Shadow Xzfrac
0.8319
Shadow Yzfrac
0.79227
Strain Energy
35.63
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
332.053
Molecular Sasa
486.616
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.5098
Shadow Ylength
9.00078
Shadow Zlength
3.40143
Admet Bbb Level
4
Isomeric Smiles
COC1=C(C2=C(C(=C1)O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)O)O
Molecular Savol
434.966
Molecule Weight
332.28
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.33114
Admet Solubility
-2.999
Canonical Smiles
COC1=C(C2=C(C(=C1)O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)O)O
Herb Alias Names
Ranupetin2-(3,4-dihydroxyphenyl)-3,5,8-trihydroxy-7-methoxychromen-4-oneCHEMBL4095311CHEBI:196354LMPK121132332-(3,4-dihydroxyphenyl)-3,5 ,8-trihydroxy-7-methoxy-4h-1-benzopyran-4-one18799-01-4
Minimized Energy
-0.69
Molecular Weight
332.050
Molecular Volume
231.86
Molecular Weight
332.26 g/mol
Molecule Formula
C16H12O8
Num Macro Chains
0
Molecular Formula
C16H12O8
Molecular Formula
C16H12O8
Molecular Formula
C16H12O8
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
24
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
233.06
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-1.566
Admet Ext Hepatotoxic
0.357876
Admet Unknown Alog P98
0
Molecular Surface Area
304.41
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
136.68
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.478
Admet Ext Ppb Applicability#Md
11.385
Fda Maximum Daily Dose (Fdamdd)
0.141
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.5704
Admet Ext Ppb Applicability#Mdpvalue
0.297122
Molecular Fractional Polar Surface Area
0.448
Admet Ext Hepatotoxic Applicability#Md
9.37816
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000829
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.279888
Quantitative Estimate Of Drug Likeness（Qed）
0.354