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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7078
- Core Entity Id
- 11049
- Source Entity Count
- 1
- Preferred Name
- 5'-methoxy dehydrodiisoeugenol
- Name En
- Pubchem Id
- 11703153
- Smiles Canonical
- C/C=C/c1cc(OC)c2c(c1)[C@H](C)[C@@H](c1cc(OC)c(O)c(OC)c1)O2
- Molecular Formula
- C21H24O5
- Molecular Weight
- 356.4180
- Inchikey
- LYZVPGMCGPXCQO-QWTYKDCCSA-N
- Inchi
- InChI=1S/C21H24O5/c1-6-7-13-8-15-12(2)20(26-21(15)18(9-13)25-5)14-10-16(23-3)19(22)17(11-14)24-4/h6-12,20,22H,1-5H3/b7-6+/t12-,20-/m0/s1
- Isomeric Smiles
- C/C=C/C1=CC2=C(C(=C1)OC)O[C@@H]([C@H]2C)C3=CC(=C(C(=C3)OC)O)OC
- Cas Id
- Ob Score
- 28.0560
- Mol Logp
- 4.6883
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.8420
- Polar Surface Area
- 57.1500
- Molecular Volume
- 297.7200
- Alogp
- 4.4820
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5'-Methoxy Dehydrodiisoeugenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5'-methoxy dehydrodiisoeugenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5'-methoxy dehydrodiisoeugenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5-methoxy-dehydrodiisoeugenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-methoxy-dehydrodiisoeugenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
肉豆蔻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Myristica fragrans
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2,6-dimethoxy-4-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6-dimethoxy-4-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(2S,3S)-2,3-Dihydro-7-methoxy-3-methyl-5-(1E)-1-propen-1-yl-2-benzofuranyl]-2,6-dimethoxyphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(2S,3S)-2,3-Dihydro-7-methoxy-3-methyl-5-(1E)-1-propen-1-yl-2-benzofuranyl]-2,6-dimethoxyphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
891182-93-7
Role
alias
Source
HERB_v2
Preferred
No
Name
891182-93-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040760603
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040760603
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-56388
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-56388
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-7161
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-7161
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N5138
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N5138
Role
alias
Source
itcmdb_public
Preferred
No
Name
Odoratisol A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Odoratisol A
Role
alias
Source
HERB_v2
Preferred
No
Name
14.收涩药(17-17)
Role
level1_name
Source
TCMBank
Preferred
No
Name
astringent medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.歛肺涩肠(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
lung-intestine astringent medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
ROU DOU KOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Nutmeg
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5-methoxy-dehydrodiisoeugenol肉豆蔻Myristica fragrans2,6-dimethoxy-4-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol4-[(2S,3S)-2,3-Dihydro-7-methoxy-3-methyl-5-(1E)-1-propen-1-yl-2-benzofuranyl]-2,6-dimethoxyphenol891182-93-7AKOS040760603DA-56388FS-7161HY-N5138Odoratisol A14.收涩药(17-17)astringent medicinal2.歛肺涩肠(8-8)lung-intestine astringent medicinalROU DOU KOUCommon Nutmeg
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011751
Npass
NPC174727
Tcmid
1598431535
Tcmsp
MOL009241
Sym Map
SMIT10401SMIT19340
Pub Chem
11703153
Tcmbank
TCMBANKIN035524TCMBANKIN035820
Etcm Ingredient
5-methoxy-dehydrodiisoeugenol
Itcmdb Generated
ITX-INGREDIENT-2D677A88BD6CITX-INGREDIENT-53B02956C76EITX-INGREDIENT-61A8E55F38C9
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.69026
Jx
1.99178
Jy
2.0901
Bic
0.71944
Cic
1.01017
Phi
5.55383
Sic
0.78508
Log D
4.444
Sc 0
26
Sc 1
28
Sc 2
40
Type
Other ingredients
Alog P
4.482
Chi 0
18.8446
Chi 1
12.5319
Chi 2
10.8081
In Ch I
InChI=1S/C21H24O5/c1-6-7-13-8-15-12(2)20(26-21(15)18(9-13)25-5)14-10-16(23-3)19(22)17(11-14)24-4/h6-12,20,22H,1-5H3/b7-6+/t12-,20-/m0/s1
Mol Wt
356.4180000000001
Pmi X
178.477
Energy
54.4
Sc 3 C
10
Sc 3 P
57
Smiles
c1([H])c(\C([H])=C([H])\C([H])([H])[H])c([H])c([C@]([H])(C([H])([H])[H])[C@@]([H])(c2c([H])c(OC([H])([H])[H])c(O[H])c(OC([H])([H])[H])c2[H])O3)c3c1OC([H])([H])[H]
Zagreb
136
37 Flag
37
Chi 3 C
1.66393
Chi 3 P
9.86573
Chi V 0
15.699
Chi V 1
8.49734
Chi V 2
6.24267
C Count
21
Kappa 1
20.727
Kappa 2
9
Kappa 3
4.07756
Mol Log P
4.688300000000005
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
101.028
Chi 3 Ch
0
Dipole X
-0.64214
Dipole Y
0.28268
Dipole Z
-0.50146
Iac Mean
1.3661
In Ch Ikey
LYZVPGMCGPXCQO-QWTYKDCCSA-N
Is Chiral
0
Ob Score
28.056
Suppress
0
Tcm Name
肉豆蔻
Admet Bbb
0.337
Chi V 3 C
0.7942
Chi V 3 P
4.70511
Es Sum D O
0
Es Sum T N
0
E Adj Equ
372.738
E Adj Mag
505.754
Hba Count
4
Hbd Count
1
Iac Total
68.3054
Jurs Rasa
0.80486
Jurs Rncg
0.1665
Jurs Rncs
7.13594
Jurs Rpcg
0.1653
Jurs Rpcs
1.27763
Jurs Rpsa
0.19513
Jurs Sasa
574.356
Jurs Tasa
462.281
Jurs Tpsa
112.075
Num Atoms
26
Num Bonds
28
Num Rings
3
Shadow Xy
104.477
Shadow Xz
52.2593
Shadow Yz
32.8993
Shadow Nu
4.26299
Tcm Name2
ROU DOU KOU
V Adj Equ
278.585
V Adj Mag
325.212
Mol2 Path
/TCM_database/14.收涩药(17-17)/2.歛肺涩肠(8-8)/肉豆蔻/Structure/5-methoxy-dehydrodiisoeugenol.mol2
Reference
660
Chi V 3 Ch
0
Dipole Mag
0.86238
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
10.154
Es Sum Ss O
22.347
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.7616
Kappa 2 Am
7.69653
Kappa 3 Am
3.35313
Num Hdonors
1
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
7.65
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
5.186
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.032
Es Sum Dss C
0
Es Sum S Ch3
8.762
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-104.829
Jurs Dpsa 3
62.7844
Jurs Fnsa 1
0.59125
Jurs Fnsa 2
-1.26474
Jurs Fnsa 3
-0.08733
Jurs Fpsa 1
0.40874
Jurs Fpsa 2
0.32744
Jurs Fpsa 3
0.02198
Jurs Pnsa 1
339.593
Jurs Pnsa 2
-726.409
Jurs Pnsa 3
-50.1579
Jurs Ppsa 1
234.763
Jurs Ppsa 3
12.6265
Jurs Wnsa 1
195.047
Jurs Wnsa 2
-417.218
Jurs Wnsa 3
-28.8085
Jurs Wpsa 1
134.838
Jurs Wpsa 3
7.25208
Num Pi Bonds
0
Tcm Name En
Myristica fragrans
Level1 Name
14.收涩药(17-17)
Level2 Name
2.歛肺涩肠(8-8)
Admet Psa 2 D
56.535
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
1
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.134
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
1
Admet Alog P98
4.482
Admet Ext Ppb
6.50598
Drug Likeness
0.842
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
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
0
Es Count S Ch3
5
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
24
Num Ring Bonds
16
Organic Count
26
Rad Of Gyration
3.44579
Shadow Xyfrac
0.58095
Shadow Xzfrac
0.75747
Shadow Yzfrac
0.77987
Strain Energy
37.5
Es Count Ss Ch2
0
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
356.162
Molecular Sasa
579.31
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.1496
Shadow Ylength
10.4863
Shadow Zlength
4.0229
Level1 Name En
astringent medicinal
Level2 Name En
lung-intestine astringent medicinal
Admet Bbb Level
1
Isomeric Smiles
C/C=C/C1=CC2=C(C(=C1)OC)O[C@@H]([C@H]2C)C3=CC(=C(C(=C3)OC)O)OC
Molecular Savol
506.954
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.913381
Admet Solubility
-5.252
Canonical Smiles
CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C(=C3)OC)O)OC
Herb Alias Names
Odoratisol A891182-93-72,6-dimethoxy-4-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenolOdoratisolA2,6-dimethoxy-4-((2S,3S)-7-methoxy-3-methyl-5-((E)-prop-1-enyl)-2,3-dihydro-1-benzofuran-2-yl)phenol4-[(2S,3S)-2,3-Dihydro-7-methoxy-3-methyl-5-(1E)-1-propen-1-yl-2-benzofuranyl]-2,6-dimethoxyphenolHY-N5138AKOS040760603FS-7161DA-56388
Minimized Energy
16.9
Molecular Weight
356.160
Molecular Volume
297.72
Molecular Weight
356.412
Num Macro Chains
0
Molecular Formula
C21H24O5
Molecular Formula
C21H24O5
Molecular Formula
C21H24O5
Num Rotatable Bonds
5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
26
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
76.2757
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-5.281
Admet Ext Hepatotoxic
-3.69845
Admet Unknown Alog P98
0
Molecular Surface Area
380.65
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
57.15
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.131
Admet Ext Ppb Applicability#Md
10.7254
Fda Maximum Daily Dose (Fdamdd)
0.433
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.8567
Admet Ext Ppb Applicability#Mdpvalue
0.628794
Molecular Fractional Polar Surface Area
0.15
Admet Ext Hepatotoxic Applicability#Md
10.7682
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000427
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.012616
Quantitative Estimate Of Drug Likeness（Qed）
0.842