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Herb: 2Ingredient: 1Reference: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16452
- Core Entity Id
- 21456
- Source Entity Count
- 1
- Preferred Name
- Dehydrodieugenol
- Name En
- Pubchem Id
- 165225
- Smiles Canonical
- COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)CC=C)OC)O)CC=C
- Molecular Formula
- C20H22O4
- Molecular Weight
- 326.3920
- Inchikey
- KETPSFSOGFKJJY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H22O4/c1-5-7-13-9-15(19(21)17(11-13)23-3)16-10-14(8-6-2)12-18(24-4)20(16)22/h5-6,9-12,21-22H,1-2,7-8H2,3-4H3
- Isomeric Smiles
- COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)CC=C)OC)O)CC=C
- Cas Id
- 925376
- Ob Score
- 30.1030
- Mol Logp
- 4.2390
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.7470
- Polar Surface Area
- 58.9200
- Molecular Volume
- 266.8500
- Alogp
- 4.8470
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dehydrodieugenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dehydrodieugenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dehydrodieugenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Dehydrodieugenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dehydrodieugenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,2'-Biphenyldiol, 5,5'-diallyl-3,3'-dimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,2'-Biphenyldiol, 5,5'-diallyl-3,3'-dimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,2'-Biphenyldiol, 5,5'-diallyl-3,3'-dimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
2-(2-hydroxy-3-methoxy-5-prop-2-enylphenyl)-6-methoxy-4-prop-2-enylphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(2-hydroxy-3-methoxy-5-prop-2-enylphenyl)-6-methoxy-4-prop-2-enylphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(2-hydroxy-3-methoxy-5-prop-2-enylphenyl)-6-methoxy-4-prop-2-enylphenol
Role
alias
Source
TCMBank
Preferred
No
Name
4-allyl-2-(5-allyl-2-hydroxy-3-methoxy-phenyl)-6-methoxy-phenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-allyl-2-(5-allyl-2-hydroxy-3-methoxy-phenyl)-6-methoxy-phenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-allyl-2-(5-allyl-2-hydroxy-3-methoxy-phenyl)-6-methoxy-phenol
Role
alias
Source
TCMBank
Preferred
No
Name
4433-08-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
4433-08-3
Role
alias
Source
HERB_v2
Preferred
No
Name
4433-08-3
Role
alias
Source
TCMBank
Preferred
No
Name
4433/8/3
Role
alias
Source
TCMBank
Preferred
No
Name
5,5'-Diallyl-3,3'-dimethoxy[1,1'-biphenyl]-2,2'-diol #
Role
alias
Source
TCMBank
Preferred
No
Name
AB00115914-01
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L4WB6
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q79LE
Role
alias
Source
TCMBank
Preferred
No
Name
Benzonitrile, 4-hydroxy-3-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzonitrile, 4-hydroxy-3-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Bis-Eugenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bis-Eugenol
Role
alias
Source
TCMBank
Preferred
No
Name
Bis-Eugenol
Role
alias
Source
HERB_v2
Preferred
No
Name
C10550
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:4361
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4361
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4361
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL182629
Role
alias
Source
TCMBank
Preferred
No
Name
CTK1D7368
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID80196137
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80196137
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80196137
Role
alias
Source
TCMBank
Preferred
No
Name
Dieugenol
Role
alias
Source
HERB_v2
Preferred
No
Name
Dieugenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
KETPSFSOGFKJJY-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL5320878
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000500269
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000500269-1
Role
alias
Source
TCMBank
Preferred
No
Name
[1,1'-Biphenyl]-2,2'-diol, 3,3'-dimethoxy-5,5'-di-2-propenyl-
Role
alias
Source
TCMBank
Preferred
No
Name
dehydrodieugenol
Role
alias
Source
TCMBank
Preferred
No
Name
泥沼木姜子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
NI ZHAO MU JIANG ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sloughy Litse*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,2'-Biphenyldiol, 5,5'-diallyl-3,3'-dimethoxy-2-(2-hydroxy-3-methoxy-5-prop-2-enylphenyl)-6-methoxy-4-prop-2-enylphenol4-allyl-2-(5-allyl-2-hydroxy-3-methoxy-phenyl)-6-methoxy-phenol4433-08-34433/8/35,5'-Diallyl-3,3'-dimethoxy[1,1'-biphenyl]-2,2'-diol #AB00115914-01AC1L4WB6AC1Q79LEBenzonitrile, 4-hydroxy-3-methoxy-Bis-EugenolC10550CHEBI:4361CHEMBL182629CTK1D7368DTXSID80196137DieugenolKETPSFSOGFKJJY-UHFFFAOYSA-NSCHEMBL5320878SR-01000500269SR-01000500269-1[1,1'-Biphenyl]-2,2'-diol, 3,3'-dimethoxy-5,5'-di-2-propenyl-泥沼木姜子NI ZHAO MU JIANG ZISloughy Litse*
Cross References
Trusted external identifiers retained for this final record.
Cas
4433-08-3
Herb
HBIN023017
Npass
NPC21563
Tcmid
4905
Tcmsp
MOL009030
Sym Map
SMIT10219SMIT14949
Pub Chem
165225
Tcmbank
TCMBANKIN005224TCMBANKIN053412
Etcm Ingredient
Dehydrodieugenol
Itcmdb Generated
ITX-INGREDIENT-9303D91DA6D0ITX-INGREDIENT-C86F43286602
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.41829
Jx
2.66323
Jy
2.75896
Bic
0.67764
Cic
1.16666
Phi
6.06175
Sic
0.74554
Log D
4.847
Sc 0
24
Sc 1
25
Sc 2
34
Alog P
4.847
Chi 0
17.6899
Chi 1
11.5488
Chi 2
9.6348
In Ch I
InChI=1S/C20H22O4/c1-5-7-13-9-15(19(21)17(11-13)23-3)16-10-14(8-6-2)12-18(24-4)20(16)22/h5-6,9-12,21-22H,1-2,7-8H2,3-4H3
Mol Wt
326.3920000000001
Pmi X
186.371
Cas Id
925376
Energy
27.29
Sc 3 C
8
Sc 3 P
46
Smiles
COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)CC=C)OC)O)CC=C
Zagreb
118
Chi 3 C
1.39864
Chi 3 P
8.31353
Chi V 0
14.0035
Chi V 1
7.57146
Chi V 2
5.37409
Kappa 1
20.3136
Kappa 2
9.62975
Kappa 3
4.8034
Mol Log P
4.239000000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
96.083
Chi 3 Ch
0
Dipole X
-0.00011
Dipole Y
-0.00005
Dipole Z
-0.00007
Iac Mean
1.33777
In Ch Ikey
KETPSFSOGFKJJY-UHFFFAOYSA-N
Is Chiral
0
Ob Score
30.10330.10301530.10301535
Suppress
1
Tcm Name
泥沼木姜子
Admet Bbb
0.403
Chi V 3 C
0.60969
Chi V 3 P
3.75954
Es Sum D O
0
Es Sum T N
0
E Adj Equ
310.179
E Adj Mag
413.947
Hba Count
2
Hbd Count
2
Iac Total
61.5378
Jurs Rasa
0.82165
Jurs Rncg
0.17559
Jurs Rncs
5.30554
Jurs Rpcg
0.1994
Jurs Rpcs
1.49297
Jurs Rpsa
0.17834
Jurs Sasa
547.922
Jurs Tasa
450.205
Jurs Tpsa
97.7173
Num Atoms
24
Num Bonds
25
Num Rings
2
Shadow Xy
98.1675
Shadow Xz
45.9002
Shadow Yz
25.2138
Shadow Nu
4.72836
Tcm Name2
NI ZHAO MU JIANG ZI
V Adj Equ
245.213
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/2056.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
0.00013
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
21.041
Es Sum Ss O
10.509
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.1038
Kappa 2 Am
8.036
Kappa 3 Am
3.82518
Num Hdonors
2
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
7.127
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.427
Es Sum Aas N
0
Es Sum D Ch2
7.471
Es Sum Dds N
0
Es Sum Ds Ch
3.536
Es Sum Dss C
0
Es Sum S Ch3
2.982
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-217.997
Jurs Dpsa 3
63.0142
Jurs Fnsa 1
0.69893
Jurs Fnsa 2
-1.42358
Jurs Fnsa 3
-0.09928
Jurs Fpsa 1
0.30106
Jurs Fpsa 2
0.16546
Jurs Fpsa 3
0.01573
Jurs Pnsa 1
382.96
Jurs Pnsa 2
-780.007
Jurs Pnsa 3
-54.3942
Jurs Ppsa 1
164.962
Jurs Ppsa 3
8.61994
Jurs Wnsa 1
209.832
Jurs Wnsa 2
-427.383
Jurs Wnsa 3
-29.8038
Jurs Wpsa 1
90.3866
Jurs Wpsa 3
4.72305
Num Pi Bonds
0
Tcm Name En
Sloughy Litse*
Admet Psa 2 D
59.491
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.237
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
4.847
Admet Ext Ppb
0.737506
Drug Likeness
0.747
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
2
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
0
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
4
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
12
Organic Count
24
Rad Of Gyration
3.11145
Shadow Xyfrac
0.66827
Shadow Xzfrac
0.8395
Shadow Yzfrac
0.81159
Strain Energy
29.05
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
326.152
Molecular Sasa
561.165
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.0787
Shadow Ylength
9.13608
Shadow Zlength
3.40047
Admet Bbb Level
1
Isomeric Smiles
COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)CC=C)OC)O)CC=C
Molecular Savol
493.742
Molecule Weight
326.42
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
0.360853
Admet Solubility
-4.58
Canonical Smiles
COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)CC=C)OC)O)CC=C
Herb Alias Names
Dieugenol4433-08-3Bis-Eugenol2,2'-Biphenyldiol, 5,5'-diallyl-3,3'-dimethoxy-Benzonitrile, 4-hydroxy-3-methoxy-CHEBI:4361DTXSID801961372-(2-hydroxy-3-methoxy-5-prop-2-enylphenyl)-6-methoxy-4-prop-2-enylphenol4-allyl-2-(5-allyl-2-hydroxy-3-methoxy-phenyl)-6-methoxy-phenol
Minimized Energy
-1.76
Molecular Weight
326.150
Molecular Volume
266.85
Molecular Weight
326.4 g/mol
Molecule Formula
C20H22O4
Num Macro Chains
0
Molecular Formula
C20H22O4
Molecular Formula
C20H22O4
Molecular Formula
C20H22O4
Num Rotatable Bonds
7
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
24
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
10219.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
7
Molecular Polar Sasa
99.7158
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-5.126
Admet Ext Hepatotoxic
-0.676566
Admet Unknown Alog P98
0
Molecular Surface Area
358.3
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
58.92
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.177
Admet Ext Ppb Applicability#Md
10.1489
Fda Maximum Daily Dose (Fdamdd)
0.880
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.4352
Admet Ext Ppb Applicability#Mdpvalue
0.865288
Molecular Fractional Polar Surface Area
0.164
Admet Ext Hepatotoxic Applicability#Md
9.94805
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.009554
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.100557
Quantitative Estimate Of Drug Likeness（Qed）
0.747