Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 10Ingredient: 1Reference: 1Target: 12Links: 23
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20661
- Core Entity Id
- 26146
- Source Entity Count
- 1
- Preferred Name
- Gossypetin
- Name En
- Pubchem Id
- 5280647
- Smiles Canonical
- C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)O)O)O
- Molecular Formula
- C15H10O8
- Molecular Weight
- 318.2370
- Inchikey
- YRRAGUMVDQQZIY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)14-13(22)12(21)10-8(18)4-9(19)11(20)15(10)23-14/h1-4,16-20,22H
- Isomeric Smiles
- C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)O)O)O
- Cas Id
- 489-35-0
- Ob Score
- 35.0026
- Mol Logp
- 1.6936
- Num H Donors
- 6
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.2930
- Polar Surface Area
- 147.6800
- Molecular Volume
- 218.4900
- Alogp
- 1.3880
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gossypetin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gossypetin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gossypetin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gossypetin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
gossypetin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(3,4-Dihydroxyphenyl)-3,5,7,8-tetrahydroxy-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-Dihydroxyphenyl)-3,5,7,8-tetrahydroxy-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-Dihydroxyphenyl)-3,5,7,8-tetrahydroxy-4H-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-Dihydroxyphenyl)-3,5,7,8-tetrahydroxychromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-Dihydroxyphenyl)-3,5,7,8-tetrahydroxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-Dihydroxyphenyl)-3,5,7,8-tetrahydroxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-3,5,7,8-tetrahydroxy-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-3,5,7,8-tetrahydroxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-3,5,7,8-tetrahydroxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
2-[3,4-bis(oxidanyl)phenyl]-3,5,7,8-tetrakis(oxidanyl)chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
3,3',4',5,7,8-Hexahydroxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
3,3',4',5,7,8-Hexahydroxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,3',4',5,7,8-Hexahydroxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5,7,8,3',4'-Hexahydroxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5,7,8,3',4'-Hexahydroxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5,7,8,3',4'-Hexahydroxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
489-35-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
489-35-0
Role
alias
Source
HERB_v2
Preferred
No
Name
489-35-0
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one,2-(3,4-dihydroxyphenyl)-3,5,7,8-tetrahydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
9464AF
Role
alias
Source
TCMBank
Preferred
No
Name
A827629
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NQXCW
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS024283047
Role
alias
Source
TCMBank
Preferred
No
Name
Articulatidin
Role
alias
Source
HERB_v2
Preferred
No
Name
Articulatidin
Role
alias
Source
TCMBank
Preferred
No
Name
Articulatidin
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM26655
Role
alias
Source
TCMBank
Preferred
No
Name
BP-10444
Role
alias
Source
TCMBank
Preferred
No
Name
BRD-K06692906-001-01-6
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_002552
Role
alias
Source
TCMBank
Preferred
No
Name
C-19555
Role
alias
Source
TCMBank
Preferred
No
Name
C04109
Role
alias
Source
TCMBank
Preferred
No
Name
CC-29066
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-231029
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:16400
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL253570
Role
alias
Source
TCMBank
Preferred
No
Name
D0Z7EL
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID50197631
Role
alias
Source
TCMBank
Preferred
No
Name
Equisporol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Equisporol
Role
alias
Source
TCMBank
Preferred
No
Name
Equisporol
Role
alias
Source
HERB_v2
Preferred
No
Name
FT-0632211
Role
alias
Source
TCMBank
Preferred
No
Name
Gossypetin
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12113231
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-3233813708
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00017680
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00096031-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00096031-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00178604-01
Role
alias
Source
TCMBank
Preferred
No
Name
PubChem9855
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL157033
Role
alias
Source
TCMBank
Preferred
No
Name
SET4M23ZTM
Role
alias
Source
TCMBank
Preferred
No
Name
SET4M23ZTM
Role
alias
Source
itcmdb_public
Preferred
No
Name
SET4M23ZTM
Role
alias
Source
HERB_v2
Preferred
No
Name
SPECTRUM1505143
Role
alias
Source
TCMBank
Preferred
No
Name
SR-05000002577
Role
alias
Source
TCMBank
Preferred
No
Name
SR-05000002577-1
Role
alias
Source
TCMBank
Preferred
No
Name
ST059622
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-SET4M23ZTM
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-SET4M23ZTM
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-SET4M23ZTM
Role
alias
Source
HERB_v2
Preferred
No
Name
VA11031
Role
alias
Source
TCMBank
Preferred
No
Name
YRRAGUMVDQQZIY-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC6525297
Role
alias
Source
TCMBank
Preferred
No
Name
满山红; 横亘飞彩; 小野枇杷; 映山红; 百花映山红; 照山白
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAN SHAN HONG; HENG GEN FEI CAI; XIAO YE PI PA; YING SHAN HONG; BAI HUA YING SHAN HONG; ZHAO SHAN BAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Dahurian Rhododendron; Orange Stonecrop; Savoury Rhododendron; Korean Rhododendron; Snow Azalea; Manchurian Rhododendron
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-(3,4-Dihydroxyphenyl)-3,5,7,8-tetrahydroxy-4H-chromen-4-one2-(3,4-Dihydroxyphenyl)-3,5,7,8-tetrahydroxychromen-4-one2-(3,4-dihydroxyphenyl)-3,5,7,8-tetrahydroxy-1-benzopyran-4-one2-(3,4-dihydroxyphenyl)-3,5,7,8-tetrahydroxy-4-chromenone2-(3,4-dihydroxyphenyl)-3,5,7,8-tetrahydroxy-chromone2-[3,4-bis(oxidanyl)phenyl]-3,5,7,8-tetrakis(oxidanyl)chromen-4-one3,3',4',5,7,8-Hexahydroxyflavone3,5,7,8,3',4'-Hexahydroxyflavone489-35-04H-1-Benzopyran-4-one,2-(3,4-dihydroxyphenyl)-3,5,7,8-tetrahydroxy-9464AFA827629AC1NQXCWAKOS024283047ArticulatidinBDBM26655BP-10444BRD-K06692906-001-01-6BSPBio_002552C-19555C04109CC-29066CCG-231029CHEBI:16400CHEMBL253570D0Z7ELDTXSID50197631EquisporolFT-0632211LMPK12113231MCULE-3233813708MFCD00017680NCGC00096031-01NCGC00096031-02NCGC00178604-01PubChem9855SCHEMBL157033SET4M23ZTMSPECTRUM1505143SR-05000002577SR-05000002577-1ST059622UNII-SET4M23ZTMVA11031YRRAGUMVDQQZIY-UHFFFAOYSA-NZINC6525297满山红; 横亘飞彩; 小野枇杷; 映山红; 百花映山红; 照山白MAN SHAN HONG; HENG GEN FEI CAI; XIAO YE PI PA; YING SHAN HONG; BAI HUA YING SHAN HONG; ZHAO SHAN BAIDahurian Rhododendron; Orange Stonecrop; Savoury Rhododendron; Korean Rhododendron; Snow Azalea; Manchurian Rhododendron
Cross References
Trusted external identifiers retained for this final record.
Cas
489-35-0
Herb
HBIN028340
Npass
NPC27208
Tcmid
8958
Tcmsp
MOL004020
Sym Map
SMIT00546
Tcm Id
130121301313014156413912
Pub Chem
5280647
Tcmbank
TCMBANKIN014524TCMBANKIN054257
Etcm Ingredient
Gossypetin
Itcmdb Generated
ITX-INGREDIENT-4FDBEFD849D3ITX-INGREDIENT-830FE5A67FFD
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.32748
Jx
2.11685
Jy
2.23952
Bic
0.65964
Cic
1.19607
Phi
3.5865
Sic
0.73558
Log D
0.688
Sc 0
23
Sc 1
25
Sc 2
38
Type
Other ingredients
Alog P
1.388
Chi 0
16.8864
Chi 1
10.8074
Chi 2
10.4361
In Ch I
InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)14-13(22)12(21)10-8(18)4-9(19)11(20)15(10)23-14/h1-4,16-20,22H
Mol Wt
318.237
Pmi X
159.212
Cas Id
489-35-0
Energy
34.54
Sc 3 C
11
Sc 3 P
53
Smiles
C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)O)O)O
Zagreb
126
Chi 3 C
2.0701
Chi 3 P
9.36831
Chi V 0
11.3092
Chi V 1
6.26939
Chi V 2
4.77996
Kappa 1
17.8112
Kappa 2
6.71883
Kappa 3
3.13278
Mol Log P
1.693600000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
77.122
Chi 3 Ch
0
Dipole X
5.47661
Dipole Y
-2.9322
Dipole Z
0.00089
Iac Mean
1.53461
In Ch Ikey
YRRAGUMVDQQZIY-UHFFFAOYSA-N
Is Chiral
0
Ob Score
35.00257535.0025754235.003
Suppress
0
Tcm Name
满山红; 横亘飞彩; 小野枇杷; 映山红; 百花映山红; 照山白
Chi V 3 C
0.66892
Chi V 3 P
3.31327
Es Sum D O
12.183
Es Sum T N
0
E Adj Equ
333.714
E Adj Mag
474.842
Hba Count
2
Hbd Count
6
Iac Total
50.6424
Jurs Rasa
0.35228
Jurs Rncg
0.12708
Jurs Rncs
5.01081
Jurs Rpcg
0.17721
Jurs Rpcs
1.36969
Jurs Rpsa
0.64771
Jurs Sasa
465.52
Jurs Tasa
163.996
Jurs Tpsa
301.524
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
85.0096
Shadow Xz
38.8893
Shadow Yz
24.2569
Shadow Nu
4.07498
Tcm Name2
MAN SHAN HONG; HENG GEN FEI CAI; XIAO YE PI PA; YING SHAN HONG; BAI HUA YING SHAN HONG; ZHAO SHAN BAI
V Adj Equ
238.776
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/3555.mol2
Reference
6, 65
Chi V 3 Ch
0
Dipole Mag
6.21217
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
57.781
Es Sum Ss O
5.233
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.4651
Kappa 2 Am
5.33392
Kappa 3 Am
2.36237
Num Hdonors
6
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
4.116
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-4.152
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-2.331
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-257.807
Jurs Dpsa 3
113.628
Jurs Fnsa 1
0.7769
Jurs Fnsa 2
-2.20048
Jurs Fnsa 3
-0.22478
Jurs Fpsa 1
0.22309
Jurs Fpsa 2
0.28111
Jurs Fpsa 3
0.01931
Jurs Pnsa 1
361.664
Jurs Pnsa 2
-1024.36
Jurs Pnsa 3
-104.637
Jurs Ppsa 1
103.856
Jurs Ppsa 3
8.99065
Jurs Wnsa 1
168.362
Jurs Wnsa 2
-476.861
Jurs Wnsa 3
-48.7107
Jurs Wpsa 1
48.3471
Jurs Wpsa 3
4.18532
Num Pi Bonds
0
Tcm Name En
Dahurian Rhododendron; Orange Stonecrop; Savoury Rhododendron; Korean Rhododendron; Snow Azalea; Manchurian Rhododendron
Admet Psa 2 D
151.123
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
6
Es Count Ss O
1
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
6
Admet Alog P98
1.388
Admet Ext Ppb
-6.00162
Drug Likeness
0.293
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
0
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
10
Num Ring Bonds
17
Organic Count
23
Rad Of Gyration
3.42167
Shadow Xyfrac
0.68136
Shadow Xzfrac
0.82539
Shadow Yzfrac
0.79227
Strain Energy
34.9
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
318.038
Molecular Sasa
460.065
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.8563
Shadow Ylength
9.0041
Shadow Zlength
3.40032
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)O)O)O
Molecular Savol
413.28
Molecule Weight
318.25
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.68087
Admet Solubility
-2.836
Canonical Smiles
C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)O)O)O
Herb Alias Names
489-35-0ArticulatidinEquisporol3,5,7,8,3',4'-Hexahydroxyflavone3,3',4',5,7,8-HexahydroxyflavoneUNII-SET4M23ZTM2-(3,4-Dihydroxyphenyl)-3,5,7,8-tetrahydroxychromen-4-oneSET4M23ZTM2-(3,4-Dihydroxyphenyl)-3,5,7,8-tetrahydroxy-4H-chromen-4-one
Minimized Energy
-0.36
Molecular Weight
318.040
Molecular Volume
218.49
Molecular Weight
318.24
Molecule Formula
C15H10O8
Num Macro Chains
0
Molecular Formula
C15H10O8
Molecular Formula
C15H10O8
Molecular Formula
C15H10O8
Num Rotatable Bonds
1
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
1
Molecular Polar Sasa
262.531
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-1.095
Admet Ext Hepatotoxic
1.23773
Admet Unknown Alog P98
0
Molecular Surface Area
280.35
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
147.68
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.57
Admet Ext Ppb Applicability#Md
11.2092
Fda Maximum Daily Dose (Fdamdd)
0.063
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.56019
Admet Ext Ppb Applicability#Mdpvalue
0.37991
Molecular Fractional Polar Surface Area
0.526
Admet Ext Hepatotoxic Applicability#Md
7.76503
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.211585
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.936842
Quantitative Estimate Of Drug Likeness（Qed）
0.293