Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 1Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17261
- Core Entity Id
- 22354
- Source Entity Count
- 1
- Preferred Name
- Dillapiol
- Name En
- Pubchem Id
- 10231
- Smiles Canonical
- COC1=C(C2=C(C=C1CC=C)OCO2)OC
- Molecular Formula
- C12H14O4
- Molecular Weight
- 222.2400
- Inchikey
- LIKYNOPXHGPMIH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H14O4/c1-4-5-8-6-9-11(16-7-15-9)12(14-3)10(8)13-2/h4,6H,1,5,7H2,2-3H3
- Isomeric Smiles
- COC1=C(C2=C(C=C1CC=C)OCO2)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.1610
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7310
- Polar Surface Area
- 36.9200
- Molecular Volume
- 182.4700
- Alogp
- 2.5730
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dillapiol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dillapiol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dillapiol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
dillapiol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,3-Benzodioxole, 4,5-dimethoxy-6-(2-propenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Benzodioxole, 4,5-dimethoxy-6-(2-propenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-Benzodioxole, 4,5-dimethoxy-6-(2-propenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
1,3-Benzodioxole, 4,5-dimethoxy-6-(2-propenyl)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
1-Allyl-2,3-dimethoxy-4,5-methylenedioxybenzene
Role
alias
Source
TCMBank
Preferred
No
Name
4,5-Dimethoxy-6-(2-propenyl)-1,3-benzodioxole
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,5-Dimethoxy-6-(2-propenyl)-1,3-benzodioxole
Role
alias
Source
HERB_v2
Preferred
No
Name
4,5-Dimethoxy-6-(2-propenyl)-1,3-benzodioxole
Role
alias
Source
TCMBank
Preferred
No
Name
4,5-Dimethoxy-6-(2-propenyl)-1,3-benzodioxole, 9CI
Role
alias
Source
TCMBank
Preferred
No
Name
4,5-dimethoxy-6-(prop-2-en-1-yl)-1,3-benzodioxole
Role
alias
Source
TCMBank
Preferred
No
Name
4,5-dimethoxy-6-(prop-2-en-1-yl)-2H-1,3-benzodioxole
Role
alias
Source
TCMBank
Preferred
No
Name
4,5-dimethoxy-6-prop-2-enyl-1,3-benzodioxole
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,5-dimethoxy-6-prop-2-enyl-1,3-benzodioxole
Role
alias
Source
TCMBank
Preferred
No
Name
4,5-dimethoxy-6-prop-2-enyl-1,3-benzodioxole
Role
alias
Source
HERB_v2
Preferred
No
Name
4,5-dimethoxy-6-prop-2-enyl-2H-benzo[d]1,3-dioxolene
Role
alias
Source
TCMBank
Preferred
No
Name
438CJQ562D
Role
alias
Source
TCMBank
Preferred
No
Name
484-31-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
484-31-1
Role
alias
Source
HERB_v2
Preferred
No
Name
484-31-1
Role
alias
Source
TCMBank
Preferred
No
Name
5-Allyl 6,7-dimethoxy 1,3-benzodioxole
Role
alias
Source
TCMBank
Preferred
No
Name
6-Allyl-4,5-dimethoxy-1,3-benzodioxole
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Allyl-4,5-dimethoxy-1,3-benzodioxole
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Allyl-4,5-dimethoxy-1,3-benzodioxole
Role
alias
Source
TCMBank
Preferred
No
Name
8025-95-4
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1URE
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS005602275
Role
alias
Source
TCMBank
Preferred
No
Name
Apiol, liquid
Role
alias
Source
TCMBank
Preferred
No
Name
Apiole (dill)
Role
alias
Source
TCMBank
Preferred
No
Name
Apiole (dill)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Apiole (dill)
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50242106
Role
alias
Source
TCMBank
Preferred
No
Name
BENZENE, 1-ALLYL-2,3-DIMETHOXY-4,5-(METHYLENEDIOXY)-
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0196037
Role
alias
Source
TCMBank
Preferred
No
Name
C10449
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:70453
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL470874
Role
alias
Source
TCMBank
Preferred
No
Name
CTK5J3926
Role
alias
Source
TCMBank
Preferred
No
Name
Dill apiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dill apiol
Role
alias
Source
HERB_v2
Preferred
No
Name
Dill apiole
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dillapiol
Role
alias
Source
TCMBank
Preferred
No
Name
Dillapiole
Role
alias
Source
TCMBank
Preferred
No
Name
Dillapiole
Role
alias
Source
HERB_v2
Preferred
No
Name
Dillapiole, analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
LIKYNOPXHGPMIH-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
LS-29054
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-4540133904
Role
alias
Source
TCMBank
Preferred
No
Name
Parsley fruit oleoresin
Role
alias
Source
TCMBank
Preferred
No
Name
Parsley oleoresin
Role
alias
Source
TCMBank
Preferred
No
Name
Resins, oleo-, parsley
Role
alias
Source
TCMBank
Preferred
No
Name
SBB012709
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL310992
Role
alias
Source
TCMBank
Preferred
No
Name
ST097613
Role
alias
Source
TCMBank
Preferred
No
Name
STK689576
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-438CJQ562D
Role
alias
Source
TCMBank
Preferred
No
Name
ZB002173
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC57585
Role
alias
Source
TCMBank
Preferred
No
Name
dill apiole
Role
preferred
Source
TCMBank
Preferred
Yes
Name
细辛
Role
TCM_name
Source
TCMBank
Preferred
No
Name
北细辛 Asarum heterotropoides
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Wild ginger (xi xin)
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.发散风寒药(16-16)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
2-6 Dill apiole(56)
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
北细辛
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
新荷兰胡椒;莳萝子;尖紫苏;鸦胆子;紫苏;苏格兰当归;灯盏细辛（菊科）;台湾荠苎;茴香根;钩状胡椒;大叶香薷
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIN HE LAN HU JIAO; SHI LUO ZI; JIAN ZI SU; YA DAN ZI; JIAN ZI SU; SU GE LAN DANG GUI; Erigeron sp.(Asteraceae); TAI WAN JI NING; HUI XIANG GEN; GOU ZHUANG HU JIAO; DA YE XIANG RU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Novel-Holland Pepper* ; DiII Fruit; Acute Common Perilla; Java Brucea ;Scots Lovage ;Taiwan Mosla ; FenneI Root ; Hooked Pepper* ; Twoanther Mosla
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,3-Benzodioxole, 4,5-dimethoxy-6-(2-propenyl)-1,3-Benzodioxole, 4,5-dimethoxy-6-(2-propenyl)- (9CI)1-Allyl-2,3-dimethoxy-4,5-methylenedioxybenzene4,5-Dimethoxy-6-(2-propenyl)-1,3-benzodioxole4,5-Dimethoxy-6-(2-propenyl)-1,3-benzodioxole, 9CI4,5-dimethoxy-6-(prop-2-en-1-yl)-1,3-benzodioxole4,5-dimethoxy-6-(prop-2-en-1-yl)-2H-1,3-benzodioxole4,5-dimethoxy-6-prop-2-enyl-1,3-benzodioxole4,5-dimethoxy-6-prop-2-enyl-2H-benzo[d]1,3-dioxolene438CJQ562D484-31-15-Allyl 6,7-dimethoxy 1,3-benzodioxole6-Allyl-4,5-dimethoxy-1,3-benzodioxole8025-95-4AC1L1UREAKOS005602275Apiol, liquidApiole (dill)BDBM50242106BENZENE, 1-ALLYL-2,3-DIMETHOXY-4,5-(METHYLENEDIOXY)-BRN 0196037C10449CHEBI:70453CHEMBL470874CTK5J3926Dill apiolDill apioleDillapioleDillapiole, analytical standardLIKYNOPXHGPMIH-UHFFFAOYSA-NLS-29054MCULE-4540133904Parsley fruit oleoresinParsley oleoresinResins, oleo-, parsleySBB012709SCHEMBL310992ST097613STK689576UNII-438CJQ562DZB002173ZINC57585细辛北细辛 Asarum heterotropoidesWild ginger (xi xin)1.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersing2-6 Dill apiole(56)北细辛新荷兰胡椒;莳萝子;尖紫苏;鸦胆子;紫苏;苏格兰当归;灯盏细辛（菊科）;台湾荠苎;茴香根;钩状胡椒;大叶香薷XIN HE LAN HU JIAO; SHI LUO ZI; JIAN ZI SU; YA DAN ZI; JIAN ZI SU; SU GE LAN DANG GUI; Erigeron sp.(Asteraceae); TAI WAN JI NING; HUI XIANG GEN; GOU ZHUANG HU JIAO; DA YE XIANG RUNovel-Holland Pepper* ; DiII Fruit; Acute Common Perilla; Java Brucea ;Scots Lovage ;Taiwan Mosla ; FenneI Root ; Hooked Pepper* ; Twoanther Mosla
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024032
Npass
NPC283170
Tcmid
6192
Sym Map
SMIT15144
Pub Chem
10231
Tcmbank
TCMBANKIN018971TCMBANKIN005329TCMBANKIN001544TCMBANKIN055763
Etcm Ingredient
2-6 Dill apiole(56)
Itcmdb Generated
ITX-INGREDIENT-359C4E7D7C03ITX-INGREDIENT-A9AD37094C0BITX-INGREDIENT-B8554236B0CBITX-INGREDIENT-DB1621E01272
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.20281
Jx
2.44635
Jy
2.62423
Bic
0.72918
Cic
0.79718
Phi
3.35715
Sic
0.8007
Log D
2.573
Sc 0
16
Sc 1
17
Sc 2
23
Type
Other ingredients
Alog P
2.573
Chi 0
11.5436
Chi 1
7.81239
Chi 2
6.2835
In Ch I
InChI=1S/C12H14O4/c1-4-5-8-6-9-11(16-7-15-9)12(14-3)10(8)13-2/h4,6H,1,5,7H2,2-3H3
Mol Wt
222.24
Pmi X
91.7043
Energy
52.76
Sc 3 C
5
Sc 3 P
33
Smiles
COC1=C(C2=C(C=C1CC=C)OCO2)OC
Zagreb
80
37 Flag
37
Chi 3 C
0.74158
Chi 3 P
5.63102
Chi V 0
9.40901
Chi V 1
4.95774
Chi V 2
3.32877
C Count
12
Kappa 1
12.4567
Kappa 2
5.55765
Kappa 3
2.33976
Mol Log P
2.161
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
59.038
Chi 3 Ch
0
Dipole X
1.46493
Dipole Y
-4.49825
Dipole Z
-0.0003
Iac Mean
1.42947
In Ch Ikey
LIKYNOPXHGPMIH-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
细辛
Admet Bbb
0.076
Chi V 3 C
0.31408
Chi V 3 P
2.42341
Es Sum D O
0
Es Sum T N
0
E Adj Equ
182.74
E Adj Mag
254.084
Hba Count
4
Hbd Count
0
Iac Total
42.8842
Jurs Rasa
0.87518
Jurs Rncg
0.22372
Jurs Rncs
1.2465
Jurs Rpcg
0.21278
Jurs Rpcs
10.5357
Jurs Rpsa
0.12481
Jurs Sasa
388.016
Jurs Tasa
339.586
Jurs Tpsa
48.4301
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
64.9805
Shadow Xz
33.0517
Shadow Yz
21.611
Shadow Nu
3.47423
Tcm Name2
北细辛 Asarum heterotropoides
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/细辛/北细辛 Asarum heterotropoides/structure/dill apiole.mol2
Reference
6, 658, 900
Chi V 3 Ch
0
Dipole Mag
4.73077
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
21.316
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.2903
Kappa 2 Am
4.75757
Kappa 3 Am
1.91182
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
1.894
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.515
Es Sum Aas N
0
Es Sum D Ch2
3.711
Es Sum Dds N
0
Es Sum Ds Ch
1.805
Es Sum Dss C
0
Es Sum S Ch3
3.184
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
2.29044
Jurs Dpsa 3
41.2238
Jurs Fnsa 1
0.49704
Jurs Fnsa 2
-0.76905
Jurs Fnsa 3
-0.06406
Jurs Fpsa 1
0.50295
Jurs Fpsa 2
0.37516
Jurs Fpsa 3
0.04218
Jurs Pnsa 1
192.863
Jurs Pnsa 2
-298.403
Jurs Pnsa 3
-24.8556
Jurs Ppsa 1
195.153
Jurs Ppsa 3
16.3682
Jurs Wnsa 1
74.8338
Jurs Wnsa 2
-115.785
Jurs Wnsa 3
-9.64436
Jurs Wpsa 1
75.7225
Jurs Wpsa 3
6.35111
Num Pi Bonds
0
Tcm Name En
Wild ginger (xi xin)
Level1 Name
1.解表药(28-28)
Level2 Name
1.发散风寒药(16-16)
Admet Psa 2 D
35.72
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
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.905
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
0
Admet Alog P98
2.573
Admet Ext Ppb
0.53753
Drug Likeness
0.731
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
1
Es Count Dds N
0
Es Count Ds Ch
1
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
14
Num Ring Bonds
10
Organic Count
16
Rad Of Gyration
2.50064
Shadow Xyfrac
0.68252
Shadow Xzfrac
0.82222
Shadow Yzfrac
0.78861
Strain Energy
30.76
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
222.089
Molecular Sasa
415.134
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.8177
Shadow Ylength
8.0563
Shadow Zlength
3.40151
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
1
Isomeric Smiles
COC1=C(C2=C(C=C1CC=C)OCO2)OC
Molecular Savol
364.037
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.314963
Admet Solubility
-3.372
Canonical Smiles
COC1=C(C2=C(C=C1CC=C)OCO2)OC
Herb Alias Names
DillapioleDill apiole484-31-1Dill apiolApiole (dill)4,5-dimethoxy-6-prop-2-enyl-1,3-benzodioxole4,5-Dimethoxy-6-(2-propenyl)-1,3-benzodioxole6-Allyl-4,5-dimethoxy-1,3-benzodioxole1,3-Benzodioxole, 4,5-dimethoxy-6-(2-propenyl)-
Minimized Energy
22
Molecular Weight
222.090
Molecular Volume
182.47
Molecular Weight
222.24 g/mol
Molecule Formula
C12H14O4
Num Macro Chains
0
Molecular Formula
C12H14O4
Molecular Formula
C12H14O4
Molecular Formula
C12H14O4
Num Rotatable Bonds
4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
16
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
40.7742
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.28
Admet Ext Hepatotoxic
-1.83904
Admet Unknown Alog P98
0
Molecular Surface Area
238.24
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
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
36.92
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.098
Admet Ext Ppb Applicability#Md
8.70503
Fda Maximum Daily Dose (Fdamdd)
0.057
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.0894
Admet Ext Ppb Applicability#Mdpvalue
0.99919
Molecular Fractional Polar Surface Area
0.154
Admet Ext Hepatotoxic Applicability#Md
9.51042
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002428
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.227621
Quantitative Estimate Of Drug Likeness（Qed）
0.731