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Herb: 2Ingredient: 1Target: 12Links: 14
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3185
- Core Entity Id
- 6727
- Source Entity Count
- 1
- Preferred Name
- 3,3-dimethyl allyl-p-propenyl phenyl ether
- Name En
- Pubchem Id
- 5316879
- Smiles Canonical
- CC=CC1=CC=C(C=C1)OCC=C(C)C
- Molecular Formula
- C14H18O
- Molecular Weight
- 202.2970
- Inchikey
- JGELFJUQMIUNOO-SNAWJCMRSA-N
- Inchi
- InChI=1S/C14H18O/c1-4-5-13-6-8-14(9-7-13)15-11-10-12(2)3/h4-10H,11H2,1-3H3/b5-4+
- Isomeric Smiles
- C/C=C/C1=CC=C(C=C1)OCC=C(C)C
- Cas Id
- Ob Score
- 18.1130
- Mol Logp
- 4.0647
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6690
- Polar Surface Area
- 9.2300
- Molecular Volume
- 181.7800
- Alogp
- 4.2330
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,3-Dimethyl Allyl-P-Propenyl Phenyl Ether
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,3-Dimethyl allyl-p-propenyl phenyl ether
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,3-Dimethyl allyl-p-propenyl phenyl ether
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,3-dimethyl allyl-p-propenyl phenyl ether
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,3-dimethyl allyl-p-propenyl phenyl ether
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(E)-Foeniculin
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-Foeniculin
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-Foeniculin
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(3-Methyl-2-butenoxy)-4-(1-propenyl)benzene
Role
alias
Source
TCMBank
Preferred
No
Name
1-(3-Methyl-2-butenyloxy)-4-(1-propenyl)benzene
Role
alias
Source
TCMBank
Preferred
No
Name
1-(3-methylbut-2-enoxy)-4-[(E)-prop-1-enyl]benzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(3-methylbut-2-enoxy)-4-[(E)-prop-1-enyl]benzene
Role
alias
Source
TCMBank
Preferred
No
Name
1-(3-methylbut-2-enoxy)-4-[(E)-prop-1-enyl]benzene
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(3-methylbut-2-enoxy)-4-prop-1-enyl-benzene
Role
alias
Source
TCMBank
Preferred
No
Name
1-[(3-Methyl-2-butenyl)oxy]-4-[(1E)-1-propenyl]benzene #
Role
alias
Source
TCMBank
Preferred
No
Name
3,3-dimethyl allyl-p-propenyl phenyl ether
Role
alias
Source
TCMBank
Preferred
No
Name
78259-41-3
Role
alias
Source
HERB_v2
Preferred
No
Name
78259-41-3
Role
alias
Source
TCMBank
Preferred
No
Name
78259-41-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NSUUD
Role
alias
Source
TCMBank
Preferred
No
Name
Benzene, 1-(3-methyl-2-butenoxy)-4-(1-propenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID20228921
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20228921
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID20228921
Role
alias
Source
itcmdb_public
Preferred
No
Name
FOENICULIN (ETHER)
Role
alias
Source
HERB_v2
Preferred
No
Name
FOENICULIN (ETHER)
Role
alias
Source
itcmdb_public
Preferred
No
Name
FOENICULIN [USP-RS]
Role
alias
Source
HERB_v2
Preferred
No
Name
FOENICULIN [USP-RS]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Foeniculin
Role
alias
Source
HERB_v2
Preferred
No
Name
Foeniculin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Foeniculin, (E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Foeniculin, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
Foeniculin, (E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
JGELFJUQMIUNOO-SNAWJCMRSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
QO3391G00A
Role
alias
Source
HERB_v2
Preferred
No
Name
QO3391G00A
Role
alias
Source
TCMBank
Preferred
No
Name
QO3391G00A
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-QO3391G00A
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-QO3391G00A
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-QO3391G00A
Role
alias
Source
itcmdb_public
Preferred
No
Name
八角茴香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BA JIAO HUI XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Star Anise
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(E)-Foeniculin1-(3-Methyl-2-butenoxy)-4-(1-propenyl)benzene1-(3-Methyl-2-butenyloxy)-4-(1-propenyl)benzene1-(3-methylbut-2-enoxy)-4-[(E)-prop-1-enyl]benzene1-(3-methylbut-2-enoxy)-4-prop-1-enyl-benzene1-[(3-Methyl-2-butenyl)oxy]-4-[(1E)-1-propenyl]benzene #78259-41-3AC1NSUUDBenzene, 1-(3-methyl-2-butenoxy)-4-(1-propenyl)-DTXSID20228921FOENICULIN (ETHER)FOENICULIN [USP-RS]FoeniculinFoeniculin, (E)-JGELFJUQMIUNOO-SNAWJCMRSA-NQO3391G00AUNII-QO3391G00A八角茴香BA JIAO HUI XIANGStar Anise
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007182
Npass
NPC164958
Tcmid
6309
Tcmsp
MOL003995
Sym Map
SMIT00925
Pub Chem
5316879
Tcmbank
TCMBANKIN031239TCMBANKIN053270
Etcm Ingredient
3,3-Dimethyl allyl-p-propenyl phenyl ether
Itcmdb Generated
ITX-INGREDIENT-35DC7F5AAE6FITX-INGREDIENT-18E708F01B76
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.24022
Jx
2.48346
Jy
2.54596
Bic
0.74971
Cic
0.66666
Phi
4.85072
Sic
0.82936
Log D
4.233
Sc 0
15
Sc 1
15
Sc 2
18
Type
Other ingredients
Alog P
4.233
Chi 0
11.096
Chi 1
7.21954
Chi 2
6.00017
In Ch I
InChI=1S/C14H18O/c1-4-5-13-6-8-14(9-7-13)15-11-10-12(2)3/h4-10H,11H2,1-3H3/b5-4+
Mol Wt
202.2969999999999
Pmi X
23.8219
Energy
12.34
Sc 3 C
3
Sc 3 P
19
Smiles
CC=CC1=CC=C(C=C1)OCC=C(C)C
Zagreb
66
Chi 3 C
0.81649
Chi 3 P
4.05709
Chi V 0
9.6568
Chi V 1
5.21044
Chi V 2
3.66151
Kappa 1
13.0667
Kappa 2
7.30246
Kappa 3
5.58448
Mol Log P
4.064700000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
66.999
Chi 3 Ch
0
Dipole X
-0.81028
Dipole Y
-0.71968
Dipole Z
0.00032
Iac Mean
1.15464
In Ch Ikey
JGELFJUQMIUNOO-SNAWJCMRSA-N
Is Chiral
0
Ob Score
18.11318.1134009318.113401
Suppress
0
Tcm Name
八角茴香
Admet Bbb
1.013
Chi V 3 C
0.45294
Chi V 3 P
1.98079
Es Sum D O
0
Es Sum T N
0
E Adj Equ
142.72
E Adj Mag
186.117
Hba Count
1
Hbd Count
0
Iac Total
38.1034
Jurs Rasa
0.95877
Jurs Rncg
0.35849
Jurs Rncs
6.2994
Jurs Rpcg
0.51268
Jurs Rpcs
3.8386
Jurs Rpsa
0.04122
Jurs Sasa
426.234
Jurs Tasa
408.662
Jurs Tpsa
17.572
Num Atoms
15
Num Bonds
15
Num Rings
1
Shadow Xy
66.0778
Shadow Xz
45.6828
Shadow Yz
17.9198
Shadow Nu
4.69362
Tcm Name2
BA JIAO HUI XIANG
V Adj Equ
127.465
V Adj Mag
147.207
Mol2 Path
/TCM_database/2003_3d_all/2503.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.08373
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
0
Es Sum Ss O
5.549
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.7332
Kappa 2 Am
6.20127
Kappa 3 Am
4.61282
Num Hdonors
0
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
8.095
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.118
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
6.165
Es Sum Dss C
1.278
Es Sum S Ch3
6.149
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-383.243
Jurs Dpsa 3
26.5196
Jurs Fnsa 1
0.94956
Jurs Fnsa 2
-0.90586
Jurs Fnsa 3
-0.05854
Jurs Fpsa 1
0.05043
Jurs Fpsa 2
0.00741
Jurs Fpsa 3
0.00368
Jurs Pnsa 1
404.738
Jurs Pnsa 2
-386.107
Jurs Pnsa 3
-24.9505
Jurs Ppsa 1
21.4958
Jurs Ppsa 3
1.56914
Jurs Wnsa 1
172.513
Jurs Wnsa 2
-164.572
Jurs Wnsa 3
-10.6348
Jurs Wpsa 1
9.16226
Jurs Wpsa 3
0.66882
Num Pi Bonds
0
Tcm Name En
Star Anise
Admet Psa 2 D
8.93
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
0
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.644
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
1
Num H Donors
0
Admet Alog P98
4.233
Admet Ext Ppb
1.73473
Drug Likeness
0.669
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
3
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
1
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
6
Organic Count
15
Rad Of Gyration
2.6264
Shadow Xyfrac
0.61617
Shadow Xzfrac
0.84166
Shadow Yzfrac
0.78431
Strain Energy
14.19
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
202.136
Molecular Sasa
431.554
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.961
Shadow Ylength
6.71877
Shadow Zlength
3.40057
Admet Bbb Level
0
Isomeric Smiles
C/C=C/C1=CC=C(C=C1)OCC=C(C)C
Molecular Savol
376.14
Molecule Weight
202.32
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.43237
Admet Solubility
-4.484
Canonical Smiles
CC=CC1=CC=C(C=C1)OCC=C(C)C
Herb Alias Names
Foeniculin, (E)-Foeniculin78259-41-3(E)-FoeniculinUNII-QO3391G00AQO3391G00A1-(3-methylbut-2-enoxy)-4-[(E)-prop-1-enyl]benzeneFOENICULIN (ETHER)FOENICULIN [USP-RS]DTXSID20228921
Minimized Energy
-1.85
Molecular Weight
202.140
Molecular Volume
181.78
Molecular Weight
202.29 g/mol
Molecule Formula
C14H18O
Num Macro Chains
0
Molecular Formula
C14H18O
Molecular Formula
C14H18O
Molecular Formula
C14H18O
Num Rotatable Bonds
4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
15
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
22.682
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-4.328
Admet Ext Hepatotoxic
-8.79794
Admet Unknown Alog P98
0
Molecular Surface Area
248.28
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
9.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.052
Admet Ext Ppb Applicability#Md
10.3396
Fda Maximum Daily Dose (Fdamdd)
0.036
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.2959
Admet Ext Ppb Applicability#Mdpvalue
0.801038
Molecular Fractional Polar Surface Area
0.037
Admet Ext Hepatotoxic Applicability#Md
10.6519
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.012586
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.017663
Quantitative Estimate Of Drug Likeness（Qed）
0.669