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: 8Ingredient: 1Target: 1Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11672
- Core Entity Id
- 16144
- Source Entity Count
- 1
- Preferred Name
- Aspidinol
- Name En
- Pubchem Id
- 122841
- Smiles Canonical
- CCCC(=O)C1=C(C(=C(C=C1O)OC)C)O
- Molecular Formula
- C12H16O4
- Molecular Weight
- 224.2560
- Inchikey
- GJRJTYFSORWKBE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H16O4/c1-4-5-8(13)11-9(14)6-10(16-3)7(2)12(11)15/h6,14-15H,4-5H2,1-3H3
- Isomeric Smiles
- CCCC(=O)C1=C(C(=C(C=C1O)OC)C)O
- Cas Id
- 519-40-4
- Ob Score
- 4.8827
- Mol Logp
- 2.3976
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7700
- Polar Surface Area
- 66.7600
- Molecular Volume
- 187.2700
- Alogp
- 2.6780
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Aspidinol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Aspidinol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Aspidinol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Aspidinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Aspidinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-(2,6-Dihydroxy-4-methoxy-3-methylphenyl)-1-butanone
Role
alias
Source
TCMBank
Preferred
No
Name
1-(2,6-dihydroxy-4-methoxy-3-methyl-phenyl)butan-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
1-(2,6-dihydroxy-4-methoxy-3-methylphenyl)butan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(2,6-dihydroxy-4-methoxy-3-methylphenyl)butan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2',6'-Dihydroxy-4'-methoxy-3'-methylbutyrophenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2',6'-Dihydroxy-4'-methoxy-3'-methylbutyrophenone
Role
alias
Source
HERB_v2
Preferred
No
Name
2',6'-Dihydroxy-4'-methoxy-3'-methylbutyrophenone
Role
alias
Source
TCMBank
Preferred
No
Name
519-40-4
Role
alias
Source
TCMBank
Preferred
No
Name
519-40-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
519-40-4
Role
alias
Source
HERB_v2
Preferred
No
Name
6BW75I6CNC
Role
alias
Source
HERB_v2
Preferred
No
Name
6BW75I6CNC
Role
alias
Source
itcmdb_public
Preferred
No
Name
ASPIDINOL [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
ASPIDINOL [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aspidinol B
Role
alias
Source
HERB_v2
Preferred
No
Name
Aspidinol B
Role
alias
Source
TCMBank
Preferred
No
Name
Butyrophenone, 2',6'-dihydroxy-4'-methoxy-3'-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
C10673
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:2884
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2884
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-6BW75I6CNC
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-6BW75I6CNC
Role
alias
Source
itcmdb_public
Preferred
No
Name
aspidinol
Role
alias
Source
TCMBank
Preferred
No
Name
aspidinol-B
Role
alias
Source
itcmdb_public
Preferred
No
Name
绵马; 贯众; 奥地利鳞毛蕨; 蹄盖蕨
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MIAN MA; GUAN ZHONG; AO DI LI LIN MAO JUE; TI GAI JUE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Male-fern; Male Fern Rhizome; Broad Buckler-fern; Painted Fern
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
贯众
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Dryopteris Crassirhizoma
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-(2,6-Dihydroxy-4-methoxy-3-methylphenyl)-1-butanone1-(2,6-dihydroxy-4-methoxy-3-methyl-phenyl)butan-1-one1-(2,6-dihydroxy-4-methoxy-3-methylphenyl)butan-1-one2',6'-Dihydroxy-4'-methoxy-3'-methylbutyrophenone519-40-46BW75I6CNCASPIDINOL [MI]Aspidinol BButyrophenone, 2',6'-dihydroxy-4'-methoxy-3'-methyl-C10673CHEBI:2884UNII-6BW75I6CNCaspidinol-B绵马; 贯众; 奥地利鳞毛蕨; 蹄盖蕨MIAN MA; GUAN ZHONG; AO DI LI LIN MAO JUE; TI GAI JUEMale-fern; Male Fern Rhizome; Broad Buckler-fern; Painted Fern贯众Dryopteris Crassirhizoma2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
519-40-4
Herb
HBIN017148
Npass
NPC84772
Tcmid
1897
Tcmsp
MOL002608
Sym Map
SMIT04820
Tcm Id
1958721692216936561
Pub Chem
122841
Tcmbank
TCMBANKIN013304TCMBANKIN055176TCMBANKIN010421
Etcm Ingredient
Aspidinol
Itcmdb Generated
ITX-INGREDIENT-E81E3F1547F3ITX-INGREDIENT-3DA3A3C612C2ITX-INGREDIENT-63CFEA8CF1C3
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.45281
Jx
3.18646
Jy
3.34038
Bic
0.7989
Cic
0.54718
Phi
4.17647
Sic
0.8632
Log D
2.624
Sc 0
16
Sc 1
16
Sc 2
22
Type
Other ingredients
Alog P
2.678
Chi 0
12.2925
Chi 1
7.52327
Chi 2
6.44285
In Ch I
InChI=1S/C12H16O4/c1-4-5-8(13)11-9(14)6-10(16-3)7(2)12(11)15/h6,14-15H,4-5H2,1-3H3
Mol Wt
224.256
Pmi X
71.0956
Cas Id
519-40-4
Energy
16.23
Sc 3 C
6
Sc 3 P
29
Smiles
CCCC(=O)C1=C(C(=C(C=C1O)OC)C)O
Zagreb
76
37 Flag
37
Chi 3 C
1.13408
Chi 3 P
5.43709
Chi V 0
9.70248
Chi V 1
5.15172
Chi V 2
3.61973
C Count
12
Kappa 1
14.0625
Kappa 2
6.07438
Kappa 3
3.02972
Mol Log P
2.397620000000001
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
60.581
Chi 3 Ch
0
Dipole X
1.23623
Dipole Y
-0.18797
Dipole Z
0.00005
Iac Mean
1.40563
In Ch Ikey
GJRJTYFSORWKBE-UHFFFAOYSA-N
Is Chiral
0
Ob Score
4.8826545634.8826554.883
Suppress
0
Tcm Name
绵马; 贯众; 奥地利鳞毛蕨; 蹄盖蕨
Admet Bbb
-0.4
Chi V 3 C
0.43904
Chi V 3 P
2.46137
Es Sum D O
11.677
Es Sum T N
0
E Adj Equ
169.466
E Adj Mag
240.215
Hba Count
2
Hbd Count
2
Iac Total
44.9804
Jurs Rasa
0.71855
Jurs Rncg
0.23818
Jurs Rncs
8.88105
Jurs Rpcg
0.29463
Jurs Rpcs
2.13484
Jurs Rpsa
0.28144
Jurs Sasa
398.981
Jurs Tasa
286.692
Jurs Tpsa
112.289
Num Atoms
16
Num Bonds
16
Num Rings
1
Shadow Xy
66.8003
Shadow Xz
36.5917
Shadow Yz
20.9907
Shadow Nu
3.80142
Tcm Name2
MIAN MA; GUAN ZHONG; AO DI LI LIN MAO JUE; TI GAI JUE
V Adj Equ
139.152
V Adj Mag
160
Mol2 Path
/TCM_database/2003_3d_all/699.mol2
Reference
6, 658
Chi V 3 Ch
0
Dipole Mag
1.25044
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
19.49
Es Sum Ss O
4.97
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.8377
Kappa 2 Am
5.20526
Kappa 3 Am
2.48889
Num Hdonors
2
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
1.345
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.372
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.261
Es Sum S Ch3
4.937
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-160.836
Jurs Dpsa 3
52.5516
Jurs Fnsa 1
0.70155
Jurs Fnsa 2
-1.06026
Jurs Fnsa 3
-0.11568
Jurs Fpsa 1
0.29844
Jurs Fpsa 2
0.16981
Jurs Fpsa 3
0.01603
Jurs Pnsa 1
279.908
Jurs Pnsa 2
-423.022
Jurs Pnsa 3
-46.1523
Jurs Ppsa 1
119.072
Jurs Ppsa 3
6.39931
Jurs Wnsa 1
111.678
Jurs Wnsa 2
-168.777
Jurs Wnsa 3
-18.4139
Jurs Wpsa 1
47.5076
Jurs Wpsa 3
2.5532
Num Pi Bonds
0
Tcm Name En
Male-fern; Male Fern Rhizome; Broad Buckler-fern; Painted Fern
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
67.861
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
2
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.967
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
4
Num H Donors
2
Admet Alog P98
2.678
Admet Ext Ppb
-1.23747
Drug Likeness
0.77
Es Count Aa Ch
1
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
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
4
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
6
Organic Count
16
Rad Of Gyration
2.21182
Shadow Xyfrac
0.65576
Shadow Xzfrac
0.83247
Shadow Yzfrac
0.78333
Strain Energy
16.34
Es Count Ss Ch2
2
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
224.105
Molecular Sasa
417.032
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.9264
Shadow Ylength
7.88042
Shadow Zlength
3.4004
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
2
Isomeric Smiles
CCCC(=O)C1=C(C(=C(C=C1O)OC)C)O
Molecular Savol
364.319
Molecule Weight
224.28
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.38015
Admet Solubility
-2.517
Canonical Smiles
CCCC(=O)C1=C(C(=C(C=C1O)OC)C)O
Herb Alias Names
Aspidinol B519-40-4aspidinol-B1-(2,6-dihydroxy-4-methoxy-3-methylphenyl)butan-1-oneUNII-6BW75I6CNC2',6'-Dihydroxy-4'-methoxy-3'-methylbutyrophenone6BW75I6CNCASPIDINOL [MI]CHEBI:2884
Minimized Energy
-0.11
Molecular Weight
224.100
Molecular Volume
187.27
Molecular Weight
224.25
Num Macro Chains
0
Molecular Formula
C12H16O4
Molecular Formula
C12H16O4
Molecular Formula
C12H16O4
Num Rotatable Bonds
4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
16
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.034
Admet Ext Hepatotoxic
1.40182
Admet Unknown Alog P98
0
Molecular Surface Area
251.94
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
66.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.289
Admet Ext Ppb Applicability#Md
10.58
Fda Maximum Daily Dose (Fdamdd)
0.235
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.2594
Admet Ext Ppb Applicability#Mdpvalue
0.699233
Molecular Fractional Polar Surface Area
0.264
Admet Ext Hepatotoxic Applicability#Md
10.6282
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000014
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.018889
Quantitative Estimate Of Drug Likeness（Qed）
0.770