Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Target: 12Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10583
- Core Entity Id
- 14925
- Source Entity Count
- 1
- Preferred Name
- Bilobetin
- Name En
- Pubchem Id
- 5315459
- Smiles Canonical
- COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O
- Molecular Formula
- C31H20O10
- Molecular Weight
- 552.4910
- Inchikey
- IWEIJEPIYMAGTH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C31H20O10/c1-39-24-7-4-15(26-12-22(37)29-19(34)9-17(33)10-27(29)40-26)8-18(24)28-20(35)11-21(36)30-23(38)13-25(41-31(28)30)14-2-5-16(32)6-3-14/h2-13,32-36H,1H3
- Isomeric Smiles
- COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O
- Cas Id
- 521-32-4
- Ob Score
- 7.2660
- Mol Logp
- 5.4370
- Num H Donors
- 5
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.1900
- Polar Surface Area
- 162.9700
- Molecular Volume
- 388.2700
- Alogp
- 4.7350
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Amentoflavone; 4'''-me ether
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Amentoflavone; 4'''-me ether
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Bilobetin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Bilobetin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Bilobetin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Bilobetin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
amentoflavone; 4'''-me ether
Role
preferred
Source
TCMBank
Preferred
Yes
Name
bilobetin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3''',8-Biflavone, 4',5,5'',7,7''-pentahydroxy-4'''-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3''',8-Biflavone, 4',5,5'',7,7''-pentahydroxy-4'''-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
3''',8-Biflavone, 4',5,5'',7,7''-pentahydroxy-4'''-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
4''-methylamentoflavone
Role
alias
Source
TCMBank
Preferred
No
Name
4',5,5'',7,7''-Pentahydroxy-4'''-methoxy-3''',8-Biflavone
Role
alias
Source
TCMBank
Preferred
No
Name
4'-Monomethylamentoflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
4'-Monomethylamentoflavone
Role
alias
Source
TCMBank
Preferred
No
Name
4'-Monomethylamentoflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4CN-0824
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-Dihydroxy-8-[2-methoxy-5-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)phenyl]-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
521-32-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
521-32-4
Role
alias
Source
HERB_v2
Preferred
No
Name
521-32-4
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-hydroxyphenyl)-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-(5-(5,7-Dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8-[5-(5,7-dihydroxy-4-keto-chromen-2-yl)-2-methoxy-phenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromone
Role
alias
Source
TCMBank
Preferred
No
Name
8-[5-(5,7-dihydroxy-4-oxo-2-chromenyl)-2-methoxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
8-[5-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-methoxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-[5-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-methoxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-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-hydroxyphenyl)-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-hydroxyphenyl)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-hydroxyphenyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NST1Z
Role
alias
Source
TCMBank
Preferred
No
Name
AJ4UE8X6JZ
Role
alias
Source
HERB_v2
Preferred
No
Name
AJ4UE8X6JZ
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032948310
Role
alias
Source
TCMBank
Preferred
No
Name
Ambap521-32-4
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50323196
Role
alias
Source
TCMBank
Preferred
No
Name
BG01786578
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL378188
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID70200095
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0708565
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-006-069-278
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL13485655
Role
alias
Source
TCMBank
Preferred
No
Name
W2786
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC3979028
Role
alias
Source
TCMBank
Preferred
No
Name
bilobetin
Role
alias
Source
TCMBank
Preferred
No
Name
白果叶(银杏叶)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI GUO YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ginkgo Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Amentoflavone; 4'''-me ether3''',8-Biflavone, 4',5,5'',7,7''-pentahydroxy-4'''-methoxy-4''-methylamentoflavone4',5,5'',7,7''-Pentahydroxy-4'''-methoxy-3''',8-Biflavone4'-Monomethylamentoflavone4CN-08245,7-Dihydroxy-8-[2-methoxy-5-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)phenyl]-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one521-32-48-(5-(5,7-Dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one8-[5-(5,7-dihydroxy-4-keto-chromen-2-yl)-2-methoxy-phenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromone8-[5-(5,7-dihydroxy-4-oxo-2-chromenyl)-2-methoxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-chromenone8-[5-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-methoxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one8-[5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one8-[5-(5,7-dihydroxy-4-oxo-chromen-2-yl)-2-methoxy-phenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-oneAC1NST1ZAJ4UE8X6JZAKOS032948310Ambap521-32-4BDBM50323196BG01786578CHEMBL378188DTXSID70200095FT-0708565MolPort-006-069-278SCHEMBL13485655W2786ZINC3979028白果叶(银杏叶)BAI GUO YEGinkgo Leaf
Cross References
Trusted external identifiers retained for this final record.
Cas
521-32-4
Hit
C1187
Herb
HBIN015838HBIN018517
Npass
NPC71061
Tcmid
2379
Tcmsp
MOL004401
Sym Map
SMIT00561
Tcm Id
10362103631036410365123811238212535125361253712538144351443615552157091571015711157121649217780177811971362056837
Pub Chem
5315459
Tcmbank
TCMBANKIN010922TCMBANKIN028700TCMBANKIN053059
Etcm Ingredient
Bilobetin
Itcmdb Generated
ITX-INGREDIENT-4C46F13EFAA0ITX-INGREDIENT-EE560C9CD847
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.87879
Jx
1.44816
Jy
1.51309
Bic
0.65143
Cic
1.47876
Phi
6.54456
Sic
0.72398
Log D
2.903
Sc 0
41
Sc 1
46
Sc 2
69
Type
Other ingredients
Alog P
4.735
Chi 0
28.9989
Chi 1
19.6383
Chi 2
18.7429
In Ch I
InChI=1S/C31H20O10/c1-39-24-7-4-15(26-12-22(37)29-19(34)9-17(33)10-27(29)40-26)8-18(24)28-20(35)11-21(36)30-23(38)13-25(41-31(28)30)14-2-5-16(32)6-3-14/h2-13,32-36H,1H3
Mol Wt
552.4910000000004
Pmi X
500.775
Cas Id
521-32-4
Energy
82.77
Sc 3 C
18
Sc 3 P
97
Smiles
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O
Zagreb
230
Chi 3 C
3.36136
Chi 3 P
16.072
Chi V 0
21.2055
Chi V 1
12.1513
Chi V 2
9.24371
Kappa 1
31.0019
Kappa 2
12.7788
Kappa 3
6.1388
Mol Log P
5.437000000000006
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
148.104
Chi 3 Ch
0
Dipole X
2.29165
Dipole Y
0.86784
Dipole Z
6e-05
Iac Mean
1.45142
In Ch Ikey
IWEIJEPIYMAGTH-UHFFFAOYSA-N
Is Chiral
0
Ob Score
7.2667.266017.266010147
Suppress
0
Tcm Name
白果叶(银杏叶)
Chi V 3 C
1.17364
Chi V 3 P
6.66022
Es Sum D O
25.963
Es Sum T N
0
E Adj Equ
735.981
E Adj Mag
980.976
Hba Count
5
Hbd Count
5
Iac Total
88.537
Jurs Rasa
0.57947
Jurs Rncg
0.09941
Jurs Rncs
5.17696
Jurs Rpcg
0.12168
Jurs Rpcs
0.88171
Jurs Rpsa
0.42052
Jurs Sasa
721.064
Jurs Tasa
417.84
Jurs Tpsa
303.224
Num Atoms
41
Num Bonds
46
Num Rings
6
Shadow Xy
150.872
Shadow Xz
56.7069
Shadow Yz
34.4968
Shadow Nu
5.77351
Tcm Name2
BAI GUO YE
V Adj Equ
514.65
V Adj Mag
600.168
Mol2 Path
/TCM_database/2003_3d_all/907.mol2
Reference
1, 2, 442, 4415, 5501, 5505, 5508
Chi V 3 Ch
0
Dipole Mag
2.45048
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
51.233
Es Sum Ss O
17.446
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
26.5948
Kappa 2 Am
10.0894
Kappa 3 Am
4.61928
Num Hdonors
5
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
13.842
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.799
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.361
Es Sum Dss C
-0.948
Es Sum S Ch3
1.4
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-329.308
Jurs Dpsa 3
121.628
Jurs Fnsa 1
0.72834
Jurs Fnsa 2
-2.64421
Jurs Fnsa 3
-0.15101
Jurs Fpsa 1
0.27165
Jurs Fpsa 2
0.43148
Jurs Fpsa 3
0.01767
Jurs Pnsa 1
525.186
Jurs Pnsa 2
-1906.64
Jurs Pnsa 3
-108.884
Jurs Ppsa 1
195.878
Jurs Ppsa 3
12.7444
Jurs Wnsa 1
378.693
Jurs Wnsa 2
-1374.81
Jurs Wnsa 3
-78.5122
Jurs Wpsa 1
141.24
Jurs Wpsa 3
9.18956
Num Pi Bonds
0
Tcm Name En
Ginkgo Leaf
Admet Psa 2 D
165.469
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
3
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
5
Admet Alog P98
4.735
Admet Ext Ppb
-0.993028
Drug Likeness
0.19
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
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
10
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
34
Organic Count
41
Rad Of Gyration
5.67423
Shadow Xyfrac
0.61856
Shadow Xzfrac
0.84848
Shadow Yzfrac
0.81657
Strain Energy
74.04
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
552.106
Molecular Sasa
744.34
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.6434
Shadow Ylength
12.4167
Shadow Zlength
3.40232
Admet Bbb Level
4
Isomeric Smiles
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O
Molecular Savol
668.989
Molecule Weight
552.51
Num Atom Classes
39
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
1.37912
Admet Solubility
-6.444
Canonical Smiles
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O
Minimized Energy
8.73
Molecular Weight
552.110
Molecular Volume
388.27
Molecular Weight
552.48
Molecule Formula
C31H20O10
Num Macro Chains
0
Molecular Formula
C31H20O10
Molecular Formula
C31H20O10
Molecular Formula
C31H20O10
Num Rotatable Bonds
4
Num Aromatic Bonds
24
Num Aromatic Rings
4
Num Explicit Atoms
41
Num Explicit Bonds
46
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
4
Num Rotatable Bonds
4
Molecular Polar Sasa
265.93
Num Bridge Head Atoms
0
Num Chain Assemblies
11
Num Meso Stereo Atoms
0
Molecular Solubility
-5.224
Admet Ext Hepatotoxic
3.45854
Admet Unknown Alog P98
0
Molecular Surface Area
498.25
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
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
162.97
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.357
Admet Ext Ppb Applicability#Md
13.0869
Fda Maximum Daily Dose (Fdamdd)
0.870
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.6116
Admet Ext Ppb Applicability#Mdpvalue
0.004149
Molecular Fractional Polar Surface Area
0.327
Admet Ext Hepatotoxic Applicability#Md
10.8257
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000754
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.010629
Quantitative Estimate Of Drug Likeness（Qed）
0.190