Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Target: 4Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23978
- Core Entity Id
- 29836
- Source Entity Count
- 1
- Preferred Name
- Kushenolg
- Name En
- Pubchem Id
- 44259516
- Smiles Canonical
- CC(=C)C(CCC(C)(C)O)CC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=C(C=C(C=C3)O)O)O
- Molecular Formula
- C25H28O8
- Molecular Weight
- 456.4910
- Inchikey
- XEDWPQREESERDN-CYBMUJFWSA-N
- Inchi
- InChI=1S/C25H28O8/c1-12(2)13(7-8-25(3,4)32)9-16-18(28)11-19(29)20-21(30)22(31)24(33-23(16)20)15-6-5-14(26)10-17(15)27/h5-6,10-11,13,26-29,31-32H,1,7-9H2,2-4H3/t13-/m1/s1
- Isomeric Smiles
- CC(=C)[C@H](CCC(C)(C)O)CC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=C(C=C(C=C3)O)O)O
- Cas Id
- Ob Score
- 1.4929
- Mol Logp
- 4.2739
- Num H Donors
- 6
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.2880
- Polar Surface Area
- 147.6800
- Molecular Volume
- 366.6600
- Alogp
- 4.0620
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Kushenol G
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
KushenolG
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Kushenolg
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kushenolg
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Kushenolg
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl]chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl]chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
99119-71-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
99119-71-8
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:185962
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:185962
Role
alias
Source
HERB_v2
Preferred
No
Name
Kushenol G
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kushenol G
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12112515
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12112515
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12112515
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL564122
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL564122
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL564122
Role
alias
Source
TCMBank
Preferred
No
Name
kushenol g
Role
alias
Source
TCMBank
Preferred
No
Name
苦参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KU SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lightyellow Sophora
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Kushenol G2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl]chromen-4-one99119-71-8CHEBI:185962LMPK12112515SCHEMBL564122苦参KU SHENLightyellow Sophora
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032389
Npass
NPC70628
Tcmid
12356
Tcmsp
MOL006618
Sym Map
SMIT08204SMIT16216
Pub Chem
44259516
Tcmbank
TCMBANKIN023398TCMBANKIN056328
Etcm Ingredient
Kushenol G
Itcmdb Generated
ITX-INGREDIENT-2E73FEBBC5BAITX-INGREDIENT-D6F4B0DAD144
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.79335
Jx
2.03077
Jy
2.11645
Bic
0.69482
Cic
1.25103
Phi
7.01482
Sic
0.75199
Log D
2.702
Sc 0
33
Sc 1
35
Sc 2
53
Type
Other ingredients
Alog P
4.062
Chi 0
24.6624
Chi 1
15.2964
Chi 2
15.6116
In Ch I
InChI=1S/C25H28O8/c1-12(2)13(7-8-25(3,4)32)9-16-18(28)11-19(29)20-21(30)22(31)24(33-23(16)20)15-6-5-14(26)10-17(15)27/h5-6,10-11,13,26-29,31-32H,1,7-9H2,2-4H3/t13-/m1/s1
Mol Wt
456.4910000000002
Pmi X
408.762
Energy
54.42
Sc 3 C
17
Sc 3 P
67
Smiles
CC(=C)C(CCC(C)(C)O)CC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=C(C=C(C=C3)O)O)O
Zagreb
176
Chi 3 C
4.09678
Chi 3 P
11.6627
Chi V 0
18.715
Chi V 1
10.4352
Chi V 2
9.00637
Kappa 1
27.5853
Kappa 2
10.9477
Kappa 3
6.41568
Mol Log P
4.273900000000008
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
123.333
Chi 3 Ch
0
Dipole X
-7.08153
Dipole Y
-7.19015
Dipole Z
0.29095
Iac Mean
1.42742
In Ch Ikey
XEDWPQREESERDN-CYBMUJFWSA-N
Is Chiral
0
Ob Score
1.4929491.4929490951.493
Suppress
0
Tcm Name
苦参
Chi V 3 C
1.94208
Chi V 3 P
5.67924
Es Sum D O
12.928
Es Sum T N
0
E Adj Equ
520.358
E Adj Mag
713.16
Hba Count
2
Hbd Count
5
Iac Total
87.0726
Jurs Rasa
0.64057
Jurs Rncg
0.12004
Jurs Rncs
3.34427
Jurs Rpcg
0.19818
Jurs Rpcs
1.34024
Jurs Rpsa
0.35942
Jurs Sasa
639.469
Jurs Tasa
409.628
Jurs Tpsa
229.841
Num Atoms
33
Num Bonds
35
Num Rings
3
Shadow Xy
125.414
Shadow Xz
63.1168
Shadow Yz
43.0588
Shadow Nu
3.20303
Tcm Name2
KU SHEN
V Adj Equ
374.836
V Adj Mag
429.05
Mol2 Path
/TCM_database/2003_3d_all/4768.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
10.0961
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
61.281
Es Sum Ss O
5.808
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
24.9427
Kappa 2 Am
9.28083
Kappa 3 Am
5.28569
Num Hdonors
6
Num Chains
12
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
4.536
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.864
Es Sum Aas N
0
Es Sum D Ch2
3.994
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.369
Es Sum S Ch3
5.193
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-492.622
Jurs Dpsa 3
99.1717
Jurs Fnsa 1
0.88517
Jurs Fnsa 2
-2.87903
Jurs Fnsa 3
-0.14359
Jurs Fpsa 1
0.11482
Jurs Fpsa 2
0.12932
Jurs Fpsa 3
0.0115
Jurs Pnsa 1
566.045
Jurs Pnsa 2
-1841.05
Jurs Pnsa 3
-91.8156
Jurs Ppsa 1
73.424
Jurs Ppsa 3
7.35614
Jurs Wnsa 1
361.969
Jurs Wnsa 2
-1177.29
Jurs Wnsa 3
-58.7133
Jurs Wpsa 1
46.9524
Jurs Wpsa 3
4.70402
Num Pi Bonds
0
Tcm Name En
Lightyellow Sophora
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
1.176
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.195
Es Sum Sss Nh
0
Es Sum Ssss C
-0.909
Es Sum Ssss N
0
Nplus O Count
8
Num H Donors
6
Admet Alog P98
4.062
Admet Ext Ppb
-1.38536
Drug Likeness
0.288
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
1
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
4
Es Count S Ch3
3
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
28
Num Ring Bonds
17
Organic Count
33
Rad Of Gyration
3.57462
Shadow Xyfrac
0.5716
Shadow Xzfrac
0.61386
Shadow Yzfrac
0.6286
Strain Energy
42.55
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
456.178
Molecular Sasa
661.576
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.1474
Shadow Ylength
12.0901
Shadow Zlength
5.6657
Admet Bbb Level
4
Isomeric Smiles
CC(=C)[C@H](CCC(C)(C)O)CC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=C(C=C(C=C3)O)O)O
Molecular Savol
580.141
Molecule Weight
456.53
Num Atom Classes
32
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.10585
Admet Solubility
-4.612
Canonical Smiles
CC(=C)C(CCC(C)(C)O)CC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=C(C=C(C=C3)O)O)O
Herb Alias Names
Kushenol G2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl]chromen-4-one2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-((2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl)chromen-4-oneSCHEMBL564122CHEBI:185962LMPK1211251599119-71-8
Minimized Energy
11.87
Molecular Weight
456.180
Molecular Volume
366.66
Molecular Weight
456.5 g/mol
Num Macro Chains
0
Molecular Formula
C25H28O8
Molecular Formula
C25H28O8
Molecular Formula
C25H28O8
Num Rotatable Bonds
7
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
33
Num Explicit Bonds
35
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
7
Molecular Polar Sasa
262.531
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-4.089
Admet Ext Hepatotoxic
-0.278201
Admet Unknown Alog P98
0
Molecular Surface Area
467.99
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
147.68
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.396
Admet Ext Ppb Applicability#Md
12.724
Fda Maximum Daily Dose (Fdamdd)
0.214
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.6047
Admet Ext Ppb Applicability#Mdpvalue
0.013783
Molecular Fractional Polar Surface Area
0.315
Admet Ext Hepatotoxic Applicability#Md
12.5319
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.006776
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000016
Quantitative Estimate Of Drug Likeness（Qed）
0.288