Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23007
- Core Entity Id
- 28760
- Source Entity Count
- 1
- Preferred Name
- Isosinensetin
- Name En
- Pubchem Id
- 632135
- Smiles Canonical
- COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3OC)OC)OC)OC
- Molecular Formula
- C20H20O7
- Molecular Weight
- 372.3730
- Inchikey
- UYCWETIUOAGWIL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H20O7/c1-22-13-7-6-11(8-15(13)23-2)14-9-12(21)18-16(24-3)10-17(25-4)19(26-5)20(18)27-14/h6-10H,1-5H3
- Isomeric Smiles
- COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3OC)OC)OC)OC
- Cas Id
- Ob Score
- 51.1517
- Mol Logp
- 3.5030
- Num H Donors
- 0
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.6550
- Polar Surface Area
- 72.4500
- Molecular Volume
- 292.2300
- Alogp
- 3.0540
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isosinensetin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isosinensetin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isosinensetin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isosinensetin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isosinensetin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
17290-70-9
Role
alias
Source
TCMBank
Preferred
No
Name
17290-70-9
Role
alias
Source
HERB_v2
Preferred
No
Name
17290-70-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-Dimethoxyphenyl)-5,7,8-trimethoxy-4H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-Dimethoxyphenyl)-5,7,8-trimethoxy-4H-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-Dimethoxyphenyl)-5,7,8-trimethoxy-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-Dimethoxyphenyl)-5,7,8-trimethoxy-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-dimethoxyphenyl)-5,7,8-trimethoxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dimethoxyphenyl)-5,7,8-trimethoxy-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dimethoxyphenyl)-5,7,8-trimethoxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dimethoxyphenyl)-5,7,8-trimethoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-dimethoxyphenyl)-5,7,8-trimethoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3',4',5,7,8-Pentamethoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-5,7,8-trimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
5,7,8,3',4'-pentamethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7,8,3',4'-pentamethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7,8,3',4'-pentamethoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
6-Demethoxylnobiletin
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Demethoxylnobiletin
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Demethoxynobiletin
Role
alias
Source
TCMBank
Preferred
No
Name
6-Demethoxynobiletin
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Demethoxynobiletin
Role
alias
Source
HERB_v2
Preferred
No
Name
63Z99S38LE
Role
alias
Source
HERB_v2
Preferred
No
Name
63Z99S38LE
Role
alias
Source
itcmdb_public
Preferred
No
Name
63Z99S38LE
Role
alias
Source
TCMBank
Preferred
No
Name
AC1LCKK0
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-65275
Role
alias
Source
TCMBank
Preferred
No
Name
AK120372
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS016012041
Role
alias
Source
TCMBank
Preferred
No
Name
AX8245788
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL451707
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID80348199
Role
alias
Source
TCMBank
Preferred
No
Name
Flavone, 3',4',5,7,8-pentamethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Flavone, 3',4',5,7,8-pentamethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Flavone, 3',4',5,7,8-pentamethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isosinensetin3',4' ,5,7,8-pentamethoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
KB-221450
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12111403
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-027-637-295
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL987761
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-63Z99S38LE
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-63Z99S38LE
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-63Z99S38LE
Role
alias
Source
itcmdb_public
Preferred
No
Name
UYCWETIUOAGWIL-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
Y0015
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC14645298
Role
alias
Source
TCMBank
Preferred
No
Name
isosinensetin
Role
alias
Source
TCMBank
Preferred
No
Name
藕; 枳实; 金柑; 蕉柑; 欧洲云杉; 陈皮; 橘皮; 金橘; 来檬; 化州柚
Role
TCM_name
Source
TCMBank
Preferred
No
Name
OU; ZHI SHI; JIN GAN; JIAO GAN; OU ZHOU YUN SHAN; JU PI; LAI MENG JIN JU; JIN JU; LAI MENG; HUA ZHOU YOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hindu Lotus Large Rhizome; Seville Orange Young Fruit; Japanese Kumquat; Tankan Citrus; Common Spruce; Pericarpium Citri Reticulatae; Tangerine Pericarp; Oval Kumquat; Lime; Tomentase Pummelo
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
17290-70-92-(3,4-Dimethoxyphenyl)-5,7,8-trimethoxy-4H-1-benzopyran-4-one2-(3,4-Dimethoxyphenyl)-5,7,8-trimethoxy-4H-chromen-4-one2-(3,4-dimethoxyphenyl)-5,7,8-trimethoxy-4-chromenone2-(3,4-dimethoxyphenyl)-5,7,8-trimethoxy-chromen-4-one2-(3,4-dimethoxyphenyl)-5,7,8-trimethoxy-chromone2-(3,4-dimethoxyphenyl)-5,7,8-trimethoxychromen-4-one3',4',5,7,8-Pentamethoxyflavone4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-5,7,8-trimethoxy-5,7,8,3',4'-pentamethoxyflavone6-Demethoxylnobiletin6-Demethoxynobiletin63Z99S38LEAC1LCKK0AJ-65275AK120372AKOS016012041AX8245788CHEMBL451707DTXSID80348199Flavone, 3',4',5,7,8-pentamethoxy-Isosinensetin3',4' ,5,7,8-pentamethoxyflavoneKB-221450LMPK12111403MolPort-027-637-295SCHEMBL987761UNII-63Z99S38LEUYCWETIUOAGWIL-UHFFFAOYSA-NY0015ZINC14645298藕; 枳实; 金柑; 蕉柑; 欧洲云杉; 陈皮; 橘皮; 金橘; 来檬; 化州柚OU; ZHI SHI; JIN GAN; JIAO GAN; OU ZHOU YUN SHAN; JU PI; LAI MENG JIN JU; JIN JU; LAI MENG; HUA ZHOU YOUHindu Lotus Large Rhizome; Seville Orange Young Fruit; Japanese Kumquat; Tankan Citrus; Common Spruce; Pericarpium Citri Reticulatae; Tangerine Pericarp; Oval Kumquat; Lime; Tomentase Pummelo5.理气药(22-22)qi-regulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031251
Npass
NPC110639
Tcmid
11713
Tcmsp
MOL013277
Sym Map
SMIT13953SMIT16085
Pub Chem
632135
Tcmbank
TCMBANKIN027731TCMBANKIN053711
Etcm Ingredient
Isosinensetin
Itcmdb Generated
ITX-INGREDIENT-1A79F0496075ITX-INGREDIENT-B96C87018997
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.37639
Jx
2.02763
Jy
2.1676
Bic
0.64812
Cic
1.37849
Phi
5.80961
Sic
0.71008
Log D
3.054
Sc 0
27
Sc 1
29
Sc 2
41
Alog P
3.054
Chi 0
19.5517
Chi 1
13.0699
Chi 2
11.0042
In Ch I
InChI=1S/C20H20O7/c1-22-13-7-6-11(8-15(13)23-2)14-9-12(21)18-16(24-3)10-17(25-4)19(26-5)20(18)27-14/h6-10H,1-5H3
Mol Wt
372.3730000000001
Pmi X
210.589
Energy
37.07
Sc 3 C
10
Sc 3 P
59
Smiles
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3OC)OC)OC)OC
Zagreb
140
37 Flag
37
Chi 3 C
1.61897
Chi 3 P
10.1222
Chi V 0
15.7445
Chi V 1
8.06696
Chi V 2
5.56312
C Count
20
Kappa 1
21.7027
Kappa 2
9.66686
Kappa 3
4.30221
Mol Log P
3.503000000000001
N Count
0
O Count
7
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
99.362
Chi 3 Ch
0
Dipole X
-4.30178
Dipole Y
-3.48785
Dipole Z
-0.00034
Iac Mean
1.45823
In Ch Ikey
UYCWETIUOAGWIL-UHFFFAOYSA-N
Is Chiral
0
Ob Score
51.1516915451.15169251.152
Suppress
1
Tcm Name
藕; 枳实; 金柑; 蕉柑; 欧洲云杉; 陈皮; 橘皮; 金橘; 来檬; 化州柚
Admet Bbb
-0.332
Chi V 3 C
0.60144
Chi V 3 P
4.19828
Es Sum D O
12.805
Es Sum T N
0
E Adj Equ
387.726
E Adj Mag
521.319
Hba Count
7
Hbd Count
0
Iac Total
68.5371
Jurs Rasa
0.80486
Jurs Rncg
0.14371
Jurs Rncs
1.50907
Jurs Rpcg
0.14996
Jurs Rpcs
1.15901
Jurs Rpsa
0.19513
Jurs Sasa
571.056
Jurs Tasa
459.624
Jurs Tpsa
111.432
Num Atoms
27
Num Bonds
29
Num Rings
3
Shadow Xy
106.21
Shadow Xz
46.9145
Shadow Yz
28.7204
Shadow Nu
4.8327
Tcm Name2
OU; ZHI SHI; JIN GAN; JIAO GAN; OU ZHOU YUN SHAN; JU PI; LAI MENG JIN JU; JIN JU; LAI MENG; HUA ZHOU YOU
V Adj Equ
292.06
V Adj Mag
339.763
Mol2 Path
/TCM_database/2003_3d_all/4540.mol2
Reference
6, 969, 979, 997, 2867, 2992
Chi V 3 Ch
0
Dipole Mag
5.53808
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
32.683
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.3738
Kappa 2 Am
8.0965
Kappa 3 Am
3.44048
Num Hdonors
0
Num Chains
7
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
6.831
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.316
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.4
Es Sum Dss C
0.084
Es Sum S Ch3
7.544
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
230.811
Jurs Dpsa 3
58.8867
Jurs Fnsa 1
0.2979
Jurs Fnsa 2
-0.72213
Jurs Fnsa 3
-0.06707
Jurs Fpsa 1
0.70209
Jurs Fpsa 2
0.90546
Jurs Fpsa 3
0.03605
Jurs Pnsa 1
170.123
Jurs Pnsa 2
-412.375
Jurs Pnsa 3
-38.2976
Jurs Ppsa 1
400.933
Jurs Ppsa 3
20.5891
Jurs Wnsa 1
97.1497
Jurs Wnsa 2
-235.489
Jurs Wnsa 3
-21.8701
Jurs Wpsa 1
228.956
Jurs Wpsa 3
11.7575
Num Pi Bonds
0
Tcm Name En
Hindu Lotus Large Rhizome; Seville Orange Young Fruit; Japanese Kumquat; Tankan Citrus; Common Spruce; Pericarpium Citri Reticulatae; Tangerine Pericarp; Oval Kumquat; Lime; Tomentase Pummelo
Level1 Name
5.理气药(22-22)
Admet Psa 2 D
70.881
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
6
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
7
Num H Donors
0
Admet Alog P98
3.054
Admet Ext Ppb
2.95952
Drug Likeness
0.655
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
1
Es Count Dss C
2
Es Count S Ch3
5
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
7
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
17
Organic Count
27
Rad Of Gyration
3.23399
Shadow Xyfrac
0.61923
Shadow Xzfrac
0.83935
Shadow Yzfrac
0.80922
Strain Energy
36.49
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
372.121
Molecular Sasa
585.434
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.4352
Shadow Ylength
10.436
Shadow Zlength
3.40083
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3OC)OC)OC)OC
Molecular Savol
515.457
Molecule Weight
372.4
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.435087
Admet Solubility
-4.282
Canonical Smiles
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3OC)OC)OC)OC
Herb Alias Names
17290-70-96-Demethoxynobiletin6-Demethoxylnobiletin2-(3,4-Dimethoxyphenyl)-5,7,8-trimethoxy-4H-chromen-4-one5,7,8,3',4'-pentamethoxyflavone2-(3,4-dimethoxyphenyl)-5,7,8-trimethoxychromen-4-oneUNII-63Z99S38LEFlavone, 3',4',5,7,8-pentamethoxy-63Z99S38LE
Minimized Energy
0.58
Molecular Weight
372.120
Molecular Volume
292.23
Molecular Weight
372.4 g/mol
Molecule Formula
C20H20O7
Num Macro Chains
0
Molecular Formula
C20H20O7
Molecular Formula
C20H20O7
Molecular Formula
C20H20O7
Num Rotatable Bonds
6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
27
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
13953.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
6
Molecular Polar Sasa
79.6748
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-4.102
Admet Ext Hepatotoxic
-1.09188
Admet Unknown Alog P98
0
Molecular Surface Area
389.42
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
72.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.136
Admet Ext Ppb Applicability#Md
9.5726
Fda Maximum Daily Dose (Fdamdd)
0.035
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.9632
Admet Ext Ppb Applicability#Mdpvalue
0.971463
Molecular Fractional Polar Surface Area
0.186
Admet Ext Hepatotoxic Applicability#Md
9.06388
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.003191
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.42502
Quantitative Estimate Of Drug Likeness（Qed）
0.655