Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 7Herb: 8Ingredient: 1Reference: 2Target: 12Links: 29
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10580
- Core Entity Id
- 14922
- Source Entity Count
- 1
- Preferred Name
- Isoginkgetin
- Name En
- Pubchem Id
- 5318569
- Smiles Canonical
- COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)OC
- Molecular Formula
- C32H22O10
- Molecular Weight
- 566.5180
- Inchikey
- HUOOMAOYXQFIDQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C32H22O10/c1-39-18-6-3-15(4-7-18)26-14-24(38)31-22(36)12-21(35)29(32(31)42-26)19-9-16(5-8-25(19)40-2)27-13-23(37)30-20(34)10-17(33)11-28(30)41-27/h3-14,33-36H,1-2H3
- Isomeric Smiles
- COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)OC
- Cas Id
- 548-19-6
- Ob Score
- 21.5576
- Mol Logp
- 5.7400
- Num H Donors
- 4
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2030
- Polar Surface Area
- 151.9700
- Molecular Volume
- 406.7900
- Alogp
- 4.9600
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Amentoflavone; 4',4'''-di-me ether
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Amentoflavone; 4',4'''-di-me ether
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isoginkgetin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isoginkgetin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isoginkgetin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isoginkgetin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isoginkgetin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
amentoflavone; 4',4'''-di-me ether
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(4-Methoxyphenyl)-5,7-dihydroxy-8-[2-methoxy-5-(4-oxo-5,7-dihydroxy-4H-1-benzopyran-2-yl)phenyl]-4H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
3''',8-Biflavone, 5,5'',7,7''-tetrahydroxy-4',4'''-dimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
3''',8-Biflavone, 5,5'',7,7''-tetrahydroxy-4',4'''-dimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
3''',8-Biflavone, 5,5'',7,7''-tetrahydroxy-4',4'''-dimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4',4'''-Dimethylamentoflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4',4'''-Dimethylamentoflavone
Role
alias
Source
TCMBank
Preferred
No
Name
4',4'''-Dimethylamentoflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
4CN-1291
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one,8-[5-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-methoxyphenyl]-5,7-dihydroxy-2-(4-methoxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
548-19-6
Role
alias
Source
TCMBank
Preferred
No
Name
548-19-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
548-19-6
Role
alias
Source
HERB_v2
Preferred
No
Name
8-(5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl)-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8-(5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl)-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-[5-(5,7-dihydroxy-4-keto-chromen-2-yl)-2-methoxy-phenyl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromone
Role
alias
Source
TCMBank
Preferred
No
Name
8-[5-(5,7-dihydroxy-4-oxo-2-chromenyl)-2-methoxyphenyl]-5,7-dihydroxy-2-(4-methoxyphenyl)-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
8-[5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl]-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
8-[5-(5,7-dihydroxy-4-oxo-chromen-2-yl)-2-methoxy-phenyl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxyphenyl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxyphenyl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NSX10
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS032948383
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50323203
Role
alias
Source
TCMBank
Preferred
No
Name
BRD-K72661036-001-02-1
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_002844
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-38579
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:79087
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:79087
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:79087
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1208903
Role
alias
Source
TCMBank
Preferred
No
Name
CS-5763
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID00203271
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID00203271
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00203271
Role
alias
Source
itcmdb_public
Preferred
No
Name
DivK1c_006529
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0706639
Role
alias
Source
TCMBank
Preferred
No
Name
HUOOMAOYXQFIDQ-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
HY-N2117
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_001473
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_000886
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_003454
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_006022
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_002064
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_002352
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_000886
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-003-665-806
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00094722-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00094722-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00178438-01
Role
alias
Source
TCMBank
Preferred
No
Name
SC-20446
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0066448.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_000264
Role
alias
Source
TCMBank
Preferred
No
Name
SpecPlus_000433
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_000302
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_001112
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001945
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_000819
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_000406
Role
alias
Source
TCMBank
Preferred
No
Name
Y0114
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC3197535
Role
alias
Source
TCMBank
Preferred
No
Name
iso-ginkgetin
Role
alias
Source
HERB_v2
Preferred
No
Name
iso-ginkgetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
isoginkgetin
Role
alias
Source
TCMBank
Preferred
No
Name
朝鲜淫羊藿;白果叶(银杏叶)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHAO XIAN YIN YANG HUO;BAI GUO YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Korean Epimedium;Ginkgo Ieaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Amentoflavone; 4',4'''-di-me ether2-(4-Methoxyphenyl)-5,7-dihydroxy-8-[2-methoxy-5-(4-oxo-5,7-dihydroxy-4H-1-benzopyran-2-yl)phenyl]-4H-1-benzopyran-4-one3''',8-Biflavone, 5,5'',7,7''-tetrahydroxy-4',4'''-dimethoxy-4',4'''-Dimethylamentoflavone4CN-12914H-1-Benzopyran-4-one,8-[5-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-methoxyphenyl]-5,7-dihydroxy-2-(4-methoxyphenyl)-548-19-68-(5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl)-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one8-[5-(5,7-dihydroxy-4-keto-chromen-2-yl)-2-methoxy-phenyl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromone8-[5-(5,7-dihydroxy-4-oxo-2-chromenyl)-2-methoxyphenyl]-5,7-dihydroxy-2-(4-methoxyphenyl)-4-chromenone8-[5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl]-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one8-[5-(5,7-dihydroxy-4-oxo-chromen-2-yl)-2-methoxy-phenyl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxyphenyl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-oneAC1NSX10AKOS032948383BDBM50323203BRD-K72661036-001-02-1BSPBio_002844CCG-38579CHEBI:79087CHEMBL1208903CS-5763DTXSID00203271DivK1c_006529FT-0706639HUOOMAOYXQFIDQ-UHFFFAOYSA-NHY-N2117KBio1_001473KBio2_000886KBio2_003454KBio2_006022KBio3_002064KBioGR_002352KBioSS_000886MolPort-003-665-806NCGC00094722-01NCGC00094722-02NCGC00178438-01SC-20446SDCCGMLS-0066448.P001SPBio_000264SpecPlus_000433Spectrum2_000302Spectrum3_001112Spectrum4_001945Spectrum5_000819Spectrum_000406Y0114ZINC3197535iso-ginkgetin朝鲜淫羊藿;白果叶(银杏叶)CHAO XIAN YIN YANG HUO;BAI GUO YEKorean Epimedium;Ginkgo Ieaf
Cross References
Trusted external identifiers retained for this final record.
Cas
548-19-6
Herb
HBIN015835HBIN030767
Npass
NPC150908
Tcmid
11436
Tcmsp
MOL002511
Sym Map
SMIT04732SMIT16032
Tcm Id
107511075213165183761837723001230026839
Pub Chem
5318569
Tcmbank
TCMBANKIN013168TCMBANKIN030960TCMBANKIN056230
Etcm Ingredient
Isoginkgetin
Itcmdb Generated
ITX-INGREDIENT-3D5BF8F189C0ITX-INGREDIENT-DBF00559C3E5
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.98708
Jx
1.43266
Jy
1.49928
Bic
0.66704
Cic
1.40522
Phi
6.98685
Sic
0.7394
Log D
3.962
Sc 0
42
Sc 1
47
Sc 2
70
Alog P
4.96
Chi 0
29.706
Chi 1
20.1763
Chi 2
18.912
In Ch I
InChI=1S/C32H22O10/c1-39-18-6-3-15(4-7-18)26-14-24(38)31-22(36)12-21(35)29(32(31)42-26)19-9-16(5-8-25(19)40-2)27-13-23(37)30-20(34)10-17(33)11-28(30)41-27/h3-14,33-36H,1-2H3
Mol Wt
566.5180000000004
Pmi X
556.522
Cas Id
548-19-6
Energy
84.42
Sc 3 C
18
Sc 3 P
99
Smiles
COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)OC
Zagreb
234
Chi 3 C
3.2768
Chi 3 P
16.4803
Chi V 0
22.1666
Chi V 1
12.5401
Chi V 2
9.42534
Kappa 1
31.9611
Kappa 2
13.3878
Kappa 3
6.36669
Mol Log P
5.740000000000006
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
152.873
Chi 3 Ch
0
Dipole X
-0.70752
Dipole Y
-0.47687
Dipole Z
0.0017
Iac Mean
1.44801
In Ch Ikey
HUOOMAOYXQFIDQ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
21.5575796821.5575821.558
Suppress
1
Tcm Name
朝鲜淫羊藿;白果叶(银杏叶)
Chi V 3 C
1.16714
Chi V 3 P
6.88294
Es Sum D O
26.071
Es Sum T N
0
E Adj Equ
752.622
E Adj Mag
998.1
Hba Count
6
Hbd Count
4
Iac Total
92.6732
Jurs Rasa
0.63219
Jurs Rncg
0.09969
Jurs Rncs
5.21281
Jurs Rpcg
0.11829
Jurs Rpcs
0.88574
Jurs Rpsa
0.3678
Jurs Sasa
744.6
Jurs Tasa
470.735
Jurs Tpsa
273.866
Num Atoms
42
Num Bonds
47
Num Rings
6
Shadow Xy
156.233
Shadow Xz
57.421
Shadow Yz
38.4479
Shadow Nu
5.84346
Tcm Name2
CHAO XIAN YIN YANG HUO;BAI GUO YE
V Adj Equ
529.558
V Adj Mag
616.131
Mol2 Path
/TCM_database/2003_3d_all/4420.mol2
Reference
6442
Chi V 3 Ch
0
Dipole Mag
0.85321
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
41.716
Es Sum Ss O
22.765
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
27.545
Kappa 2 Am
10.6534
Kappa 3 Am
4.83127
Num Hdonors
4
Num Chains
11
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
6
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
14.801
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.104
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.424
Es Sum Dss C
-0.828
Es Sum S Ch3
2.944
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-221.937
Jurs Dpsa 3
113.217
Jurs Fnsa 1
0.64903
Jurs Fnsa 2
-2.34838
Jurs Fnsa 3
-0.1312
Jurs Fpsa 1
0.35096
Jurs Fpsa 2
0.57343
Jurs Fpsa 3
0.02086
Jurs Pnsa 1
483.269
Jurs Pnsa 2
-1748.6
Jurs Pnsa 3
-97.6845
Jurs Ppsa 1
261.331
Jurs Ppsa 3
15.5324
Jurs Wnsa 1
359.842
Jurs Wnsa 2
-1302.01
Jurs Wnsa 3
-72.7359
Jurs Wpsa 1
194.587
Jurs Wpsa 3
11.5654
Num Pi Bonds
0
Tcm Name En
Korean Epimedium;Ginkgo Ieaf
Admet Psa 2 D
153.583
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
4
Es Count Ss O
4
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
10
Num H Donors
4
Admet Alog P98
4.96
Admet Ext Ppb
0.139023
Drug Likeness
0.203
Es Count Aa Ch
10
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
14
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
4
Es Count S Ch3
2
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
10
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
34
Organic Count
42
Rad Of Gyration
5.79431
Shadow Xyfrac
0.57333
Shadow Xzfrac
0.84888
Shadow Yzfrac
0.82447
Strain Energy
75.75
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
566.121
Molecular Sasa
770.891
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.8813
Shadow Ylength
13.7063
Shadow Zlength
3.40231
Admet Bbb Level
4
Isomeric Smiles
COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)OC
Molecular Savol
690.675
Molecule Weight
566.54
Num Atom Classes
40
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
0.000595
Admet Solubility
-6.326
Canonical Smiles
COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)OC
Minimized Energy
8.67
Molecular Weight
566.120
Molecular Volume
406.79
Molecular Weight
566.51
Molecule Formula
C32H22O10
Num Macro Chains
0
Molecular Formula
C32H22O10
Molecular Formula
C32H22O10
Molecular Formula
C32H22O10
Num Rotatable Bonds
5
Num Aromatic Bonds
24
Num Aromatic Rings
4
Num Explicit Atoms
42
Num Explicit Bonds
47
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
4732.0
Num Macro Residues
0
Num Ring Assemblies
4
Num Rotatable Bonds
5
Molecular Polar Sasa
236.459
Num Bridge Head Atoms
0
Num Chain Assemblies
11
Num Meso Stereo Atoms
0
Molecular Solubility
-5.812
Admet Ext Hepatotoxic
4.36317
Admet Unknown Alog P98
0
Molecular Surface Area
522.32
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
1
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
10
Molecular Polar Surface Area
151.97
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.306
Admet Ext Ppb Applicability#Md
12.6664
Fda Maximum Daily Dose (Fdamdd)
0.904
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.87
Admet Ext Ppb Applicability#Mdpvalue
0.016442
Molecular Fractional Polar Surface Area
0.29
Admet Ext Hepatotoxic Applicability#Md
11.7582
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.028096
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000424
Quantitative Estimate Of Drug Likeness（Qed）
0.203