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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3784
- Core Entity Id
- 7392
- Source Entity Count
- 1
- Preferred Name
- 3-allyl-6-methoxyphenol
- Name En
- Pubchem Id
- 596375
- Smiles Canonical
- COC1=C(C=C(C=C1)CC=C)O
- Molecular Formula
- C10H12O2
- Molecular Weight
- 164.2040
- Inchikey
- NPBVQXIMTZKSBA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H12O2/c1-3-4-8-5-6-10(12-2)9(11)7-8/h3,5-7,11H,1,4H2,2H3
- Isomeric Smiles
- COC1=C(C=C(C=C1)CC=C)O
- Cas Id
- Ob Score
- Mol Logp
- 2.1293
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6930
- Polar Surface Area
- 29.4600
- Molecular Volume
- 137.1900
- Alogp
- 2.5790
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Allyl-6-Methoxyphenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-allyl-6-methoxyphenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-allyl-6-methoxyphenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-allyl-6-methoxyphenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-methoxy-5-(prop-2-en-1-yl)phenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-methoxy-5-(prop-2-en-1-yl)phenol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-methoxy-5-prop-2-enyl-phenol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-methoxy-5-prop-2-enylphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-allyl-6-meth-oxyphenol
Role
alias
Source
TCMBank
Preferred
No
Name
5-Allyl-2-methoxyphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Allyl-2-methoxyphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
501-19-9
Role
alias
Source
HERB_v2
Preferred
No
Name
501-19-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chavibetol
Role
alias
Source
HERB_v2
Preferred
No
Name
Chavibetol
Role
alias
Source
itcmdb_public
Preferred
No
Name
OE7NQ16G4D
Role
alias
Source
itcmdb_public
Preferred
No
Name
OE7NQ16G4D
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenol, 5-allyl-2-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenol, 5-allyl-2-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-OE7NQ16G4D
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-OE7NQ16G4D
Role
alias
Source
itcmdb_public
Preferred
No
Name
chavibetol
Role
alias
Source
TCMBank
Preferred
No
Name
m-Eugenol
Role
alias
Source
HERB_v2
Preferred
No
Name
m-Eugenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
蒟酱叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JU JIANG YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
BeteI Pepper Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-methoxy-5-(prop-2-en-1-yl)phenol2-methoxy-5-prop-2-enyl-phenol2-methoxy-5-prop-2-enylphenol3-allyl-6-meth-oxyphenol5-Allyl-2-methoxyphenol501-19-9ChavibetolOE7NQ16G4DPhenol, 5-allyl-2-methoxy-UNII-OE7NQ16G4Dm-Eugenol蒟酱叶JU JIANG YEBeteI Pepper Leaf
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007890HBIN020245
Npass
NPC173746
Tcmid
34863551237531
Sym Map
SMIT21098SMIT22895
Pub Chem
596375
Tcmbank
TCMBANKIN061507TCMBANKIN055398
Itcmdb Generated
ITX-INGREDIENT-AE90D37EE0C1ITX-INGREDIENT-3D4FD23AD610ITX-INGREDIENT-951C5DBD0E22
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.41829
Jx
2.84972
Jy
2.9535
Bic
0.85457
Cic
0.16666
Phi
3.02348
Sic
0.9535
Log D
2.578
Sc 0
12
Sc 1
12
Sc 2
15
Type
Other ingredients
Alog P
2.579
Chi 0
8.97469
Chi 1
5.77438
Chi 2
4.61336
In Ch I
InChI=1S/C10H12O2/c1-3-4-8-5-6-10(12-2)9(11)7-8/h3,5-7,11H,1,4H2,2H3
Mol Wt
164.204
Pmi X
31.8126
Energy
13.25
Sc 3 C
3
Sc 3 P
18
Smiles
COC1=C(C=C(C=C1)CC=C)O
Zagreb
54
Chi 3 C
0.60649
Chi 3 P
3.67686
Chi V 0
7.07907
Chi V 1
3.74406
Chi V 2
2.499
Kappa 1
10.0833
Kappa 2
4.88888
Kappa 3
2.77777
Mol Log P
2.1293
Sc 3 Ch
0
Version
v2
Alog P Mr
48.502
Chi 3 Ch
0
Dipole X
-2.12645
Dipole Y
-0.86608
Dipole Z
0.00011
Iac Mean
1.32501
In Ch Ikey
NPBVQXIMTZKSBA-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
蒟酱叶
Admet Bbb
0.172
Chi V 3 C
0.24132
Chi V 3 P
1.6233
Es Sum D O
0
Es Sum T N
0
E Adj Equ
106.313
E Adj Mag
147.207
Hba Count
1
Hbd Count
1
Iac Total
31.8003
Jurs Rasa
0.80628
Jurs Rncg
0.33893
Jurs Rncs
16.1966
Jurs Rpcg
0.42028
Jurs Rpcs
2.94381
Jurs Rpsa
0.19371
Jurs Sasa
338.498
Jurs Tasa
272.925
Jurs Tpsa
65.5734
Num Atoms
12
Num Bonds
12
Num Rings
1
Shadow Xy
50.9889
Shadow Xz
33.2935
Shadow Yz
18.9429
Shadow Nu
3.50243
Tcm Name2
JU JIANG YE
V Adj Equ
93.6032
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/1330.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.29605
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
9.358
Es Sum Ss O
4.902
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.97191
Kappa 2 Am
4.04393
Kappa 3 Am
2.18075
Num Hdonors
1
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
5.328
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.711
Es Sum Aas N
0
Es Sum D Ch2
3.615
Es Sum Dds N
0
Es Sum Ds Ch
1.792
Es Sum Dss C
0
Es Sum S Ch3
1.529
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-180.54
Jurs Dpsa 3
39.6119
Jurs Fnsa 1
0.76667
Jurs Fnsa 2
-0.81017
Jurs Fnsa 3
-0.10446
Jurs Fpsa 1
0.23332
Jurs Fpsa 2
0.05802
Jurs Fpsa 3
0.01257
Jurs Pnsa 1
259.519
Jurs Pnsa 2
-274.238
Jurs Pnsa 3
-35.3569
Jurs Ppsa 1
78.9791
Jurs Ppsa 3
4.25508
Jurs Wnsa 1
87.8467
Jurs Wnsa 2
-92.8292
Jurs Wnsa 3
-11.9682
Jurs Wpsa 1
26.7343
Jurs Wpsa 3
1.44033
Num Pi Bonds
0
Tcm Name En
BeteI Pepper Leaf
Admet Psa 2 D
29.745
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.761
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
2
Num H Donors
1
Admet Alog P98
2.579
Admet Ext Ppb
-2.70257
Drug Likeness
0.693
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
0
Es Count S Ch3
1
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
2
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
6
Organic Count
12
Rad Of Gyration
1.89522
Shadow Xyfrac
0.59537
Shadow Xzfrac
0.82222
Shadow Yzfrac
0.77469
Strain Energy
14.76
Es Count Ss Ch2
1
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
164.084
Molecular Sasa
355.099
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.9088
Shadow Ylength
7.19147
Shadow Zlength
3.40016
Admet Bbb Level
1
Isomeric Smiles
COC1=C(C=C(C=C1)CC=C)O
Molecular Savol
311.982
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.735352
Admet Solubility
-2.41
Canonical Smiles
COC1=C(C=C(C=C1)CC=C)O
Herb Alias Names
Chavibetol501-19-9m-Eugenol5-Allyl-2-methoxyphenol2-methoxy-5-prop-2-enyl-phenol2-methoxy-5-prop-2-enylphenolPhenol, 5-allyl-2-methoxy-UNII-OE7NQ16G4DOE7NQ16G4D2-methoxy-5-(prop-2-en-1-yl)phenol
Minimized Energy
-1.51
Molecular Volume
137.19
Molecular Weight
164.2 g/mol
Num Macro Chains
0
Molecular Formula
C10H12O2
Molecular Formula
C10H12O2
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
12
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
58.1836
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.335
Admet Ext Hepatotoxic
-4.67642
Admet Unknown Alog P98
0
Molecular Surface Area
188.57
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
29.46
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.163
Admet Ext Ppb Applicability#Md
9.6324
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.9251
Admet Ext Ppb Applicability#Mdpvalue
0.965528
Molecular Fractional Polar Surface Area
0.156
Admet Ext Hepatotoxic Applicability#Md
8.85047
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.003463
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.533111