Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 1Target: 12Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33386
- Core Entity Id
- 40302
- Source Entity Count
- 1
- Preferred Name
- Sinensetin
- Name En
- Pubchem Id
- 145659
- Smiles Canonical
- COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1OC
- Molecular Formula
- C20H20O7
- Molecular Weight
- 372.3730
- Inchikey
- LKMNXYDUQXAUCZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H20O7/c1-22-13-7-6-11(8-15(13)23-2)14-9-12(21)18-16(27-14)10-17(24-3)19(25-4)20(18)26-5/h6-10H,1-5H3
- Isomeric Smiles
- COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)OC
- Cas Id
- 2306-27-6
- Ob Score
- 50.5568
- 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
- 306.2900
- Alogp
- 3.0540
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sinensetin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sinensetin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sinensetin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
sinensetin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
陈皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Pericarpium Citri Reticulatae
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-(3,4-Dimethoxyphenyl)-5,6,7-trimethoxy-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-Dimethoxyphenyl)-5,6,7-trimethoxy-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2306-27-6
Role
alias
Source
HERB_v2
Preferred
No
Name
2306-27-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
240LNZ51AT
Role
alias
Source
itcmdb_public
Preferred
No
Name
240LNZ51AT
Role
alias
Source
HERB_v2
Preferred
No
Name
3',4',5,6,7-Pentamethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
3',4',5,6,7-Pentamethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-5,6,7-trimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-5,6,7-trimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6,7,3',4'-Pentamethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6,7,3',4'-Pentamethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9159
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9159
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pedalitin permethyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pedalitin permethyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-240LNZ51AT
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-240LNZ51AT
Role
alias
Source
HERB_v2
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
Name
猫须草;枳壳;桶柑;枳实;蕉柑;甜橙;龙须藤;化州柚2021/11/21胜红蓟;九里香;枳壳;总状花藜;龙须藤;橘皮(陈皮)a
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZONG ZHUANG HUA LI;JU PI;MAO XU CAO;TIAN CHENG;ZHI KE;JIAO GAN;ZHI SHI;JIAO GAN;TIAN CHENG;LONG XU TENG;HUA ZHOU YOU;SHENG HONG JI;JIU LI XIANG;ZHI KE;ZONG ZHUANG HUA LI;LONG XU TENG;JU PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Racemose Goosefoot*;Tangerine Pericarp;Spicate Clerodendranthus;Sweet Orange;Seville Orange Unripe Fruit;Tankan Citrus;Seville Orange Young Fruit;Tankan Citrus;Sweet Orange;Champion Bauhinia;Tomentase Pummelo;Tropic Ageratum;Common Jasminorange;Seville Orange Unrape Fruit;Racemose Goosefoot*;Champion Bauhinia;Tangerine Pericarp
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5,6,7,3',4'-pentamethoxyflavone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5,6,7,3,4-Pentamethoxyflavone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5,6,7,3,4-pentamethoxyflavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(3,4-Dimethoxyphenyl)-5,6,7-trimethoxy-4H-chromen-4-one #
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dimethoxyphenyl)-5,6,7-trimethoxy-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dimethoxyphenyl)-5,6,7-trimethoxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dimethoxyphenyl)-5,6,7-trimethoxy-4H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dimethoxyphenyl)-5,6,7-trimethoxy-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dimethoxyphenyl)-5,6,7-trimethoxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
27181-91-5
Role
alias
Source
TCMBank
Preferred
No
Name
3'',4'',5,6,7-pentamethoxy flavone
Role
alias
Source
TCMBank
Preferred
No
Name
306S276
Role
alias
Source
TCMBank
Preferred
No
Name
A816546
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L3RN3
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-26732
Role
alias
Source
TCMBank
Preferred
No
Name
AK111262
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS016009570
Role
alias
Source
TCMBank
Preferred
No
Name
AN-50682
Role
alias
Source
TCMBank
Preferred
No
Name
API0004181
Role
alias
Source
TCMBank
Preferred
No
Name
BC282855
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50338975
Role
alias
Source
TCMBank
Preferred
No
Name
BRD-K84996949-001-01-5
Role
alias
Source
TCMBank
Preferred
No
Name
C-57750
Role
alias
Source
TCMBank
Preferred
No
Name
C10186
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-208419
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL226507
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-24105
Role
alias
Source
TCMBank
Preferred
No
Name
CS-5907
Role
alias
Source
TCMBank
Preferred
No
Name
CTK4F9237
Role
alias
Source
TCMBank
Preferred
No
Name
DB-046067
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID60177626
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0634191
Role
alias
Source
TCMBank
Preferred
No
Name
Flavone, 5,6,7,3',4'-pentamethoxy
Role
alias
Source
TCMBank
Preferred
No
Name
HY-N0297
Role
alias
Source
TCMBank
Preferred
No
Name
KB-221448
Role
alias
Source
TCMBank
Preferred
No
Name
KB-221449
Role
alias
Source
TCMBank
Preferred
No
Name
LKMNXYDUQXAUCZ-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12111250
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_000957
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00017421
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-001-741-112
Role
alias
Source
TCMBank
Preferred
No
Name
N2560
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00163623-01
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL621101
Role
alias
Source
TCMBank
Preferred
No
Name
SR-05000002257
Role
alias
Source
TCMBank
Preferred
No
Name
SR-05000002257-2
Role
alias
Source
TCMBank
Preferred
No
Name
SR-05000002257-3
Role
alias
Source
TCMBank
Preferred
No
Name
ST24039240
Role
alias
Source
TCMBank
Preferred
No
Name
ST50331679
Role
alias
Source
TCMBank
Preferred
No
Name
ST5331679
Role
alias
Source
TCMBank
Preferred
No
Name
TR-010778
Role
alias
Source
TCMBank
Preferred
No
Name
VA11761
Role
alias
Source
TCMBank
Preferred
No
Name
X1234
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1531698
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
陈皮Pericarpium Citri Reticulatae2-(3,4-Dimethoxyphenyl)-5,6,7-trimethoxy-4H-chromen-4-one2306-27-6240LNZ51AT3',4',5,6,7-Pentamethoxyflavone4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-5,6,7-trimethoxy-5,6,7,3',4'-PentamethoxyflavoneCHEBI:9159Pedalitin permethyl etherUNII-240LNZ51AT5.理气药(22-22)qi-regulating medicinal猫须草;枳壳;桶柑;枳实;蕉柑;甜橙;龙须藤;化州柚2021/11/21胜红蓟;九里香;枳壳;总状花藜;龙须藤;橘皮(陈皮)aZONG ZHUANG HUA LI;JU PI;MAO XU CAO;TIAN CHENG;ZHI KE;JIAO GAN;ZHI SHI;JIAO GAN;TIAN CHENG;LONG XU TENG;HUA ZHOU YOU;SHENG HONG JI;JIU LI XIANG;ZHI KE;ZONG ZHUANG HUA LI;LONG XU TENG;JU PIRacemose Goosefoot*;Tangerine Pericarp;Spicate Clerodendranthus;Sweet Orange;Seville Orange Unripe Fruit;Tankan Citrus;Seville Orange Young Fruit;Tankan Citrus;Sweet Orange;Champion Bauhinia;Tomentase Pummelo;Tropic Ageratum;Common Jasminorange;Seville Orange Unrape Fruit;Racemose Goosefoot*;Champion Bauhinia;Tangerine Pericarp5,6,7,3,4-Pentamethoxyflavone2-(3,4-Dimethoxyphenyl)-5,6,7-trimethoxy-4H-chromen-4-one #2-(3,4-dimethoxyphenyl)-5,6,7-trimethoxy-1-benzopyran-4-one2-(3,4-dimethoxyphenyl)-5,6,7-trimethoxy-4-chromenone2-(3,4-dimethoxyphenyl)-5,6,7-trimethoxy-4H-1-benzopyran-4-one2-(3,4-dimethoxyphenyl)-5,6,7-trimethoxy-chromen-4-one2-(3,4-dimethoxyphenyl)-5,6,7-trimethoxy-chromone27181-91-53'',4'',5,6,7-pentamethoxy flavone306S276A816546AC1L3RN3AJ-26732AK111262AKOS016009570AN-50682API0004181BC282855BDBM50338975BRD-K84996949-001-01-5C-57750C10186CCG-208419CHEMBL226507CJ-24105CS-5907CTK4F9237DB-046067DTXSID60177626FT-0634191Flavone, 5,6,7,3',4'-pentamethoxyHY-N0297KB-221448KB-221449LKMNXYDUQXAUCZ-UHFFFAOYSA-NLMPK12111250MEGxp0_000957MFCD00017421MolPort-001-741-112N2560NCGC00163623-01SCHEMBL621101SR-05000002257SR-05000002257-2SR-05000002257-3ST24039240ST50331679ST5331679TR-010778VA11761X1234ZINC1531698
Cross References
Trusted external identifiers retained for this final record.
Cas
2306-27-6
Hit
C0408
Herb
HBIN044078HBIN011092
Npass
NPC215932
Tcmid
1991340724
Tcmsp
MOL001803
Sym Map
SMIT04159SMIT17720SMIT21617
Pub Chem
145659
Tcmbank
TCMBANKIN032005TCMBANKIN052337TCMBANKIN061487
Etcm Ingredient
5,6,7,3',4'-pentamethoxyflavone
Itcmdb Generated
ITX-INGREDIENT-57B10C8EFF25ITX-INGREDIENT-82B809E0C6FDITX-INGREDIENT-16C0D8EEC022ITX-INGREDIENT-5007B2C08379
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.37639
Jx
1.99516
Jy
2.13197
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
Type
Other ingredients
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(27-14)10-17(24-3)19(25-4)20(18)26-5/h6-10H,1-5H3
Mol Wt
372.3730000000001
Pmi X
182.012
Cas Id
2306-27-6
Energy
85.38
Sc 3 C
10
Sc 3 P
59
Smiles
c1(OC([H])([H])[H])c([H])c(OC(c2c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c([H])c2[H])=C([H])C3=O)c3c(OC([H])([H])[H])c1OC([H])([H])[H]
Zagreb
140
37 Flag
37
Chi 3 C
1.61897
Chi 3 P
10.0998
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
-3.84319
Dipole Y
-2.57269
Dipole Z
-0.06369
Iac Mean
1.45823
In Ch Ikey
LKMNXYDUQXAUCZ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
50.5568491950.557
Suppress
1
Tcm Name
陈皮
Admet Bbb
-0.332
Chi V 3 C
0.60144
Chi V 3 P
4.19039
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
0.81237
Jurs Rncg
0.14298
Jurs Rncs
2.57384
Jurs Rpcg
0.14995
Jurs Rpcs
1.19521
Jurs Rpsa
0.18762
Jurs Sasa
576.778
Jurs Tasa
468.561
Jurs Tpsa
108.218
Num Atoms
27
Num Bonds
29
Num Rings
3
Shadow Xy
107.044
Shadow Xz
51.5471
Shadow Yz
28.0074
Shadow Nu
4.51363
Tcm Name2
ZONG ZHUANG HUA LI;JU PI;MAO XU CAO;TIAN CHENG;ZHI KE;JIAO GAN;ZHI SHI;JIAO GAN;TIAN CHENG;LONG XU TENG;HUA ZHOU YOU;SHENG HONG JI;JIU LI XIANG;ZHI KE;ZONG ZHUANG HUA LI;LONG XU TENG;JU PI
V Adj Equ
292.06
V Adj Mag
339.763
Mol2 Path
/TCM_database/5.理气药(22-22)/陈皮/structure/sinensetin.mol2
Reference
658, 900, 979, 2648, 2867, 2910, 2974, 2998
Chi V 3 Ch
0
Dipole Mag
4.62524
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
32.585
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
6.861
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.37
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
0.112
Es Sum S Ch3
7.531
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
241.512
Jurs Dpsa 3
57.8058
Jurs Fnsa 1
0.29063
Jurs Fnsa 2
-0.70452
Jurs Fnsa 3
-0.0646
Jurs Fpsa 1
0.70936
Jurs Fpsa 2
0.91485
Jurs Fpsa 3
0.03563
Jurs Pnsa 1
167.633
Jurs Pnsa 2
-406.348
Jurs Pnsa 3
-37.2548
Jurs Ppsa 1
409.145
Jurs Ppsa 3
20.5511
Jurs Wnsa 1
96.6871
Jurs Wnsa 2
-234.373
Jurs Wnsa 3
-21.4878
Jurs Wpsa 1
235.986
Jurs Wpsa 3
11.8534
Num Pi Bonds
0
Tcm Name En
Pericarpium Citri Reticulatae
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
3.38716
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
3.35348
Shadow Xyfrac
0.64918
Shadow Xzfrac
0.7839
Shadow Yzfrac
0.76666
Strain Energy
46.45
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
17.2279
Shadow Ylength
9.57107
Shadow Zlength
3.81685
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)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
-0.133662
Admet Solubility
-4.262
Canonical Smiles
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)OC
Herb Alias Names
2306-27-6Pedalitin permethyl ether5,6,7,3',4'-Pentamethoxyflavone2-(3,4-Dimethoxyphenyl)-5,6,7-trimethoxy-4H-chromen-4-one3',4',5,6,7-Pentamethoxyflavone4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-5,6,7-trimethoxy-UNII-240LNZ51AT240LNZ51ATCHEBI:9159
Minimized Energy
38.93
Molecular Weight
372.120
Molecular Volume
306.29
Molecular Weight
372.369
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
4159.0
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
-4.116
Admet Ext Hepatotoxic
0.002228
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)
0.049
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