Relationship Network
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Ingredient: 1Target: 12Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23973
- Core Entity Id
- 29831
- Source Entity Count
- 1
- Preferred Name
- Kushenol a
- Name En
- Pubchem Id
- 133612505
- Smiles Canonical
- CC(=CCC(CC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=CC=CC=C3O)C(=C)C)C
- Molecular Formula
- C25H28O5
- Molecular Weight
- 408.4940
- Inchikey
- OGBMVWVBHWHRGD-MWTRTKDXSA-N
- Inchi
- InChI=1S/C25H28O5/c1-14(2)9-10-16(15(3)4)11-18-20(27)12-21(28)24-22(29)13-23(30-25(18)24)17-7-5-6-8-19(17)26/h5-9,12,16,23,26-28H,3,10-11,13H2,1-2,4H3/t16-,23+/m1/s1
- Isomeric Smiles
- CC(=CC[C@H](CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC=CC=C3O)C(=C)C)C
- Cas Id
- Ob Score
- 1.0250
- Mol Logp
- 5.6010
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.5420
- Polar Surface Area
- 86.9900
- Molecular Volume
- 346.0800
- Alogp
- 5.9060
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Kushenol A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Kushenol a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kushenol a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
kushenol A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
kushenol A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Kushenol A
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-5,7-DIHYDROXY-2-(2-HYDROXYPHENYL)-8-[(2R)-5-METHYL-2-(PROP-1-EN-2-YL)HEX-4-EN-1-YL]-2,3-DIHYDRO-1-BENZOPYRAN-4-ONE
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-5,7-dihydroxy-2-(2-hydroxyphenyl)-8-((2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-5,7-dihydroxy-2-(2-hydroxyphenyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one,2,3-dihydro-5,7-dihydroxy-2-(2-hydroxyphenyl)-8-[(2R)-5-methyl-2-(1-methylethenyl)-4-hexen-1-yl]-,(2S)-
Role
alias
Source
TCMBank
Preferred
No
Name
99217-63-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
99217-63-7
Role
alias
Source
TCMBank
Preferred
No
Name
99217-63-7
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032948966
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50377945
Role
alias
Source
TCMBank
Preferred
No
Name
BG01119345
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:197206
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:197206
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL455679
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL455679
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL455679
Role
alias
Source
itcmdb_public
Preferred
No
Name
D0O0FA
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID701318374
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID701318374
Role
alias
Source
HERB_v2
Preferred
No
Name
Kushenol A
Role
alias
Source
TCMBank
Preferred
No
Name
KushenolA
Role
alias
Source
HERB_v2
Preferred
No
Name
MolPort-039-337-120
Role
alias
Source
TCMBank
Preferred
No
Name
S7LW4HSS6R
Role
alias
Source
HERB_v2
Preferred
No
Name
S7LW4HSS6R
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC33832185
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 A(2S)-5,7-DIHYDROXY-2-(2-HYDROXYPHENYL)-8-[(2R)-5-METHYL-2-(PROP-1-EN-2-YL)HEX-4-EN-1-YL]-2,3-DIHYDRO-1-BENZOPYRAN-4-ONE(2S)-5,7-dihydroxy-2-(2-hydroxyphenyl)-8-((2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one(2S)-5,7-dihydroxy-2-(2-hydroxyphenyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one4H-1-Benzopyran-4-one,2,3-dihydro-5,7-dihydroxy-2-(2-hydroxyphenyl)-8-[(2R)-5-methyl-2-(1-methylethenyl)-4-hexen-1-yl]-,(2S)-99217-63-7AKOS032948966BDBM50377945BG01119345CHEBI:197206CHEMBL455679D0O0FADTXSID701318374KushenolAMolPort-039-337-120S7LW4HSS6RZINC33832185苦参KU SHENLightyellow Sophora
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032383
Npass
NPC81697
Tcmid
12350
Tcmsp
MOL006614
Sym Map
SMIT08200SMIT16210
Pub Chem
133612505445631215318890
Tcmbank
TCMBANKIN044142TCMBANKIN056323
Etcm Ingredient
kushenol A
Itcmdb Generated
ITX-INGREDIENT-EF2A644C04BDITX-INGREDIENT-5A139E14CC95
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.73957
Jx
2.00537
Jy
2.0711
Bic
0.698
Cic
1.16731
Phi
6.68234
Sic
0.7621
Log D
5.784
Sc 0
30
Sc 1
32
Sc 2
46
Alog P
5.906
Chi 0
21.9993
Chi 1
14.1844
Chi 2
13.4407
In Ch I
InChI=1S/C25H28O5/c1-14(2)9-10-16(15(3)4)11-18-20(27)12-21(28)24-22(29)13-23(30-25(18)24)17-7-5-6-8-19(17)26/h5-9,12,16,23,26-28H,3,10-11,13H2,1-2,4H3/t16-,23+/m1/s1
Mol Wt
408.4940000000002
Pmi X
323.814
Energy
59.81
Sc 3 C
12
Sc 3 P
60
Smiles
CC(=CCC(CC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=CC=CC=C3O)C(=C)C)C
Zagreb
156
37 Flag
37
Chi 3 C
2.53708
Chi 3 P
10.4982
Chi V 0
17.6054
Chi V 1
10.0292
Chi V 2
8.15468
C Count
25
Kappa 1
24.6387
Kappa 2
10.7448
Kappa 3
5.88
Mol Log P
5.601000000000007
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
117.349
Chi 3 Ch
0
Dipole X
-5.21576
Dipole Y
5.5382
Dipole Z
-0.11195
Iac Mean
1.33536
In Ch Ikey
OGBMVWVBHWHRGD-MWTRTKDXSA-N
Is Chiral
0
Ob Score
1.0251.0251197481.02512
Suppress
1
Tcm Name
苦参
Chi V 3 C
1.27154
Chi V 3 P
5.49135
Es Sum D O
12.869
Es Sum T N
0
E Adj Equ
446.411
E Adj Mag
600.168
Hba Count
2
Hbd Count
3
Iac Total
77.4509
Jurs Rasa
0.78442
Jurs Rncg
0.14715
Jurs Rncs
5.83374
Jurs Rpcg
0.22595
Jurs Rpcs
1.47348
Jurs Rpsa
0.21557
Jurs Sasa
622.271
Jurs Tasa
488.124
Jurs Tpsa
134.147
Num Atoms
30
Num Bonds
32
Num Rings
3
Shadow Xy
118.908
Shadow Xz
58.7991
Shadow Yz
37.9875
Shadow Nu
3.82502
Tcm Name2
KU SHEN
V Adj Equ
333.051
V Adj Mag
384
Mol2 Path
/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/苦蔘/structure/kushenol A.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
7.60844
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
31.14
Es Sum Ss O
6.122
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.1228
Kappa 2 Am
9.06171
Kappa 3 Am
4.79003
Num Hdonors
3
Num Chains
9
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
7.894
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.826
Es Sum Aas N
0
Es Sum D Ch2
4.076
Es Sum Dds N
0
Es Sum Ds Ch
2.111
Es Sum Dss C
1.844
Es Sum S Ch3
5.978
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-472.525
Jurs Dpsa 3
72.2925
Jurs Fnsa 1
0.87967
Jurs Fnsa 2
-2.15527
Jurs Fnsa 3
-0.10705
Jurs Fpsa 1
0.12032
Jurs Fpsa 2
0.09086
Jurs Fpsa 3
0.00913
Jurs Pnsa 1
547.398
Jurs Pnsa 2
-1341.16
Jurs Pnsa 3
-66.6102
Jurs Ppsa 1
74.8731
Jurs Ppsa 3
5.68229
Jurs Wnsa 1
340.63
Jurs Wnsa 2
-834.565
Jurs Wnsa 3
-41.4496
Jurs Wpsa 1
46.5914
Jurs Wpsa 3
3.53593
Num Pi Bonds
0
Tcm Name En
Lightyellow Sophora
Admet Psa 2 D
88.677
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
3
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.14
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.671
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
3
Admet Alog P98
5.906
Admet Ext Ppb
4.03945
Drug Likeness
0.542
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
3
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
5
Num Fragments
1
Num Hydrogens
28
Num Ring Bonds
17
Organic Count
30
Rad Of Gyration
3.41205
Shadow Xyfrac
0.5975
Shadow Xzfrac
0.75312
Shadow Yzfrac
0.73013
Strain Energy
45.12
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
408.194
Molecular Sasa
641.576
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.281
Shadow Ylength
11.516
Shadow Zlength
4.51788
Admet Bbb Level
4
Isomeric Smiles
CC(=CC[C@H](CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC=CC=C3O)C(=C)C)C
Molecular Savol
561.583
Molecule Weight
408.53
Num Atom Classes
29
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
1.8273
Admet Solubility
-5.733
Canonical Smiles
CC(=CCC(CC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=CC=CC=C3O)C(=C)C)C
Herb Alias Names
99217-63-7(2S)-5,7-dihydroxy-2-(2-hydroxyphenyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-oneKushenolA(2S)-5,7-dihydroxy-2-(2-hydroxyphenyl)-8-((2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one(-)-Kushenol AS7LW4HSS6RCHEMBL455679CHEBI:197206DTXSID701318374
Minimized Energy
14.69
Molecular Weight
408.190
Molecular Volume
346.08
Molecular Weight
408.5 g/mol
Molecule Formula
C25H28O5
Num Macro Chains
0
Molecular Formula
C25H28O5
Molecular Formula
C25H28O5
Molecular Formula
C25H28O5
Num Rotatable Bonds
6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
30
Num Explicit Bonds
32
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
8200.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
6
Molecular Polar Sasa
156.026
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-5.205
Admet Ext Hepatotoxic
-5.37061
Admet Unknown Alog P98
0
Molecular Surface Area
428.73
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
86.99
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.243
Admet Ext Ppb Applicability#Md
14.1695
Fda Maximum Daily Dose (Fdamdd)
0.869
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.0404
Admet Ext Ppb Applicability#Mdpvalue
4.8e-05
Molecular Fractional Polar Surface Area
0.202
Admet Ext Hepatotoxic Applicability#Md
13.1826
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000277
Admet Ext Hepatotoxic Applicability#Mdpvalue
1e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.542