Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32297
- Core Entity Id
- 39089
- Source Entity Count
- 1
- Preferred Name
- Safrol
- Name En
- Pubchem Id
- 5144
- Smiles Canonical
- C=CCC1=CC2=C(C=C1)OCO2
- Molecular Formula
- C10H10O2
- Molecular Weight
- 162.1880
- Inchikey
- ZMQAAUBTXCXRIC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2
- Isomeric Smiles
- C=CCC1=CC2=C(C=C1)OCO2
- Cas Id
- 94-59-7
- Ob Score
- 45.3367
- Mol Logp
- 2.1438
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6200
- Polar Surface Area
- 18.4600
- Molecular Volume
- 127.5900
- Alogp
- 2.6060
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Safrol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Safrol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Safrol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5-Allyl-1,3-benzodioxole
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Allyl-1,3-benzodioxole
Role
alias
Source
HERB_v2
Preferred
No
Name
94-59-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
94-59-7
Role
alias
Source
HERB_v2
Preferred
No
Name
Safrene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Safrene
Role
alias
Source
HERB_v2
Preferred
No
Name
Safrole MF
Role
alias
Source
HERB_v2
Preferred
No
Name
Safrole MF
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sassafras
Role
alias
Source
HERB_v2
Preferred
No
Name
Sassafras
Role
alias
Source
itcmdb_public
Preferred
No
Name
Shikimol
Role
alias
Source
HERB_v2
Preferred
No
Name
Shikimol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Shikimole
Role
alias
Source
HERB_v2
Preferred
No
Name
Shikimole
Role
alias
Source
itcmdb_public
Preferred
No
Name
Shikomol
Role
alias
Source
HERB_v2
Preferred
No
Name
Shikomol
Role
alias
Source
itcmdb_public
Preferred
No
Name
safrole
Role
alias
Source
HERB_v2
Preferred
No
Name
safrole
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-13 beta-Isosafrole
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Safrole
Role
preferred
Source
SymMap_v2
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
1-7 safrole
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
汉城细辛或货细辛
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
肉豆蔻;细辛
Role
TCM_name
Source
TCMBank
Preferred
No
Name
汉城细辛 Asarum sieboldii
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Myristica fragrans;Wild ginger (xi xin)
Role
TCM_name_en
Source
TCMBank
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
(Allyldioxy)benzene methylene ether
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-Methylenedioxy-4-allylbenzene
Role
alias
Source
TCMBank
Preferred
No
Name
1,3-Benzodioxole, 5-(2-propenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
1,3-Benzodioxole, 5-allyl-
Role
alias
Source
TCMBank
Preferred
No
Name
1-Allyl-3,4-methylenedioxybenzene
Role
alias
Source
TCMBank
Preferred
No
Name
1406-55-9
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-(Methylenedioxy)allylbenzene
Role
alias
Source
TCMBank
Preferred
No
Name
4-Allyl-1,2-methylenedioxybenzene
Role
alias
Source
TCMBank
Preferred
No
Name
4-Allylpyrocatechol
Role
alias
Source
TCMBank
Preferred
No
Name
4-Allylpyrocatechol formaldehyde acetal
Role
alias
Source
TCMBank
Preferred
No
Name
5-(2-Propenyl)-1,3-benzodioxole
Role
alias
Source
TCMBank
Preferred
No
Name
5-19-01-00553 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
5-prop-2-enyl-1,3-benzodioxole
Role
alias
Source
TCMBank
Preferred
No
Name
8022-92-2
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-00514
Role
alias
Source
TCMBank
Preferred
No
Name
Allylcatechol methylene ether
Role
alias
Source
TCMBank
Preferred
No
Name
Allylpyrocatechol methylene ether
Role
alias
Source
TCMBank
Preferred
No
Name
BENZENE,1-ALLYL,3,4-METHYLENEDIOXY SAFROLE
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0136380
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_002810
Role
alias
Source
TCMBank
Preferred
No
Name
Benzene, 1,2-methylenedioxy-4-allyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzene, 4-allyl-1,2-(methylenedioxy)-
Role
alias
Source
TCMBank
Preferred
No
Name
C10490
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 553
Role
alias
Source
TCMBank
Preferred
No
Name
Caswell No. 729
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_001022
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 202-345-4
Role
alias
Source
TCMBank
Preferred
No
Name
EPA Pesticide Chemical Code 097901
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 2653
Role
alias
Source
TCMBank
Preferred
No
Name
IDI1_001022
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_001022ole
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_001926
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_004494
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_007062
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_002030
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_002319
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_001926
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091122-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091122-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091122-03
Role
alias
Source
TCMBank
Preferred
No
Name
NINDS_001022
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 11831
Role
alias
Source
TCMBank
Preferred
No
Name
RCRA waste no. U203
Role
alias
Source
TCMBank
Preferred
No
Name
RCRA waste number U203
Role
alias
Source
TCMBank
Preferred
No
Name
Rhyuno oil
Role
alias
Source
TCMBank
Preferred
No
Name
S9652_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0066708.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_000850
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM1503620
Role
alias
Source
TCMBank
Preferred
No
Name
ST5406117
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_000775
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_001105
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001939
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_000843
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_001446
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: T56 BO DO CHJ G2U1
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00002050
Role
alias
Source
TCMBank
Preferred
No
Name
m-Allylpyrocatechin methylene ether
Role
alias
Source
TCMBank
Preferred
No
Name
saf rAllyldioxybenzene methylene ether
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5-Allyl-1,3-benzodioxole94-59-7SafreneSafrole MFSassafrasShikimolShikimoleShikomolsafrole2-13 beta-Isosafrole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-dispersing1-7 safrole汉城细辛或货细辛肉豆蔻;细辛汉城细辛 Asarum sieboldiiMyristica fragrans;Wild ginger (xi xin)14.收涩药(17-17)astringent medicinal2.歛肺涩肠(8-8)lung-intestine astringent medicinal(Allyldioxy)benzene methylene ether1,2-Methylenedioxy-4-allylbenzene1,3-Benzodioxole, 5-(2-propenyl)-1,3-Benzodioxole, 5-allyl-1-Allyl-3,4-methylenedioxybenzene1406-55-93,4-(Methylenedioxy)allylbenzene4-Allyl-1,2-methylenedioxybenzene4-Allylpyrocatechol4-Allylpyrocatechol formaldehyde acetal5-(2-Propenyl)-1,3-benzodioxole5-19-01-00553 (Beilstein Handbook Reference)5-prop-2-enyl-1,3-benzodioxole8022-92-2AI3-00514Allylcatechol methylene etherAllylpyrocatechol methylene etherBENZENE,1-ALLYL,3,4-METHYLENEDIOXY SAFROLEBRN 0136380BSPBio_002810Benzene, 1,2-methylenedioxy-4-allyl-Benzene, 4-allyl-1,2-(methylenedioxy)-C10490CCRIS 553Caswell No. 729DivK1c_001022EINECS 202-345-4EPA Pesticide Chemical Code 097901HSDB 2653IDI1_001022InChI=1/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7HKBio1_001022oleKBio2_001926KBio2_004494KBio2_007062KBio3_002030KBioGR_002319KBioSS_001926NCGC00091122-01NCGC00091122-02NCGC00091122-03NINDS_001022NSC 11831RCRA waste no. U203RCRA waste number U203Rhyuno oilS9652_SIGMASDCCGMLS-0066708.P001SPBio_000850SPECTRUM1503620ST5406117Spectrum2_000775Spectrum3_001105Spectrum4_001939Spectrum5_000843Spectrum_001446WLN: T56 BO DO CHJ G2U1ZINC00002050m-Allylpyrocatechin methylene ethersaf rAllyldioxybenzene methylene ether
Cross References
Trusted external identifiers retained for this final record.
Cas
94-59-7
Hit
C0381
Herb
HBIN042760HBIN042761
Npass
NPC31279
Tcmid
1910625137
Tcmsp
MOL000199
Sym Map
SMIT01605SMIT02432SMIT02847
Tcm Id
1316132319221
Pub Chem
5144
Tcmbank
TCMBANKIN009802TCMBANKIN041317TCMBANKIN052650TCMBANKIN052937TCMBANKIN058043
Etcm Ingredient
1-7 safrole
Itcmdb Generated
ITX-INGREDIENT-AC54BE1CB28FITX-INGREDIENT-8A72D5B606D2ITX-INGREDIENT-8470209A3F63ITX-INGREDIENT-FAEB7255F707ITX-INGREDIENT-CDA4D714CDBE
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.08496
Jx
2.23933
Jy
2.34197
Bic
0.75473
Cic
0.5
Phi
1.93736
Sic
0.86052
Log D
2.606
Sc 0
12
Sc 1
13
Sc 2
17
Type
Other ingredients
Alog P
2.606
Chi 0
8.3889
Chi 1
5.89817
Chi 2
4.91881
In Ch I
InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2
Mol Wt
162.1879999999999
Pmi X
20.5939
Cas Id
94-59-7
Energy
28.8
Sc 3 C
3
Sc 3 P
22
Smiles
c1([H])c(OC([H])([H])O2)c2c([H])c(C([H])([H])C([H])=C([H])[H])c1[H]
Zagreb
60
37 Flag
37
Chi 3 C
0.53745
Chi 3 P
4.0952
Chi V 0
6.74721
Chi V 1
3.89368
Chi V 2
2.68041
C Count
10
Kappa 1
8.59171
Kappa 2
3.80622
Kappa 3
1.8595
Mol Log P
2.1438
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
46.112
Chi 3 Ch
0
Dipole X
1.69417
Dipole Y
-3.57656
Dipole Z
-0.00055
Iac Mean
1.34858
In Ch Ikey
ZMQAAUBTXCXRIC-UHFFFAOYSA-N
Is Chiral
0
Ob Score
45.336709945.337
Suppress
0
Tcm Name
细辛
Admet Bbb
0.369
Chi V 3 C
0.2357
Chi V 3 P
1.81702
Es Sum D O
0
Es Sum T N
0
E Adj Equ
122.405
E Adj Mag
172.974
Hba Count
2
Hbd Count
0
Iac Total
29.6689
Jurs Rasa
0.84579
Jurs Rncg
0.32129
Jurs Rncs
7.78026
Jurs Rpcg
0.42218
Jurs Rpcs
21.0056
Jurs Rpsa
0.1542
Jurs Sasa
322.399
Jurs Tasa
272.683
Jurs Tpsa
49.7158
Num Atoms
12
Num Bonds
13
Num Rings
2
Shadow Xy
48.1421
Shadow Xz
32.8601
Shadow Yz
16.2811
Shadow Nu
3.44327
Tcm Name2
北细辛
V Adj Equ
98.1059
V Adj Mag
122.211
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/细辛/北细辛/structure/2-13 beta-Isosafrole.mol2
Chi V 3 Ch
0
Dipole Mag
3.95752
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
10.412
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.52505
Kappa 2 Am
3.08945
Kappa 3 Am
1.42525
Num Hdonors
0
Num Chains
1
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
5.944
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.881
Es Sum Aas N
0
Es Sum D Ch2
3.677
Es Sum Dds N
0
Es Sum Ds Ch
1.872
Es Sum Dss C
0
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-194.873
Jurs Dpsa 3
37.3546
Jurs Fnsa 1
0.80222
Jurs Fnsa 2
-0.78883
Jurs Fnsa 3
-0.08668
Jurs Fpsa 1
0.19777
Jurs Fpsa 2
0.07429
Jurs Fpsa 3
0.02918
Jurs Pnsa 1
258.636
Jurs Pnsa 2
-254.318
Jurs Pnsa 3
-27.9439
Jurs Ppsa 1
63.7629
Jurs Ppsa 3
9.41078
Jurs Wnsa 1
83.3839
Jurs Wnsa 2
-81.9917
Jurs Wnsa 3
-9.00908
Jurs Wpsa 1
20.5571
Jurs Wpsa 3
3.03402
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
17.86
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.211
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
0
Admet Alog P98
2.605
Admet Ext Ppb
0.51066
Drug Likeness
0.62
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
0
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
10
Num Ring Bonds
10
Organic Count
12
Rad Of Gyration
2.32585
Shadow Xyfrac
0.66484
Shadow Xzfrac
0.82485
Shadow Yzfrac
0.77419
Strain Energy
19.13
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
162.068
Molecular Sasa
342.762
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.712
Shadow Ylength
6.18264
Shadow Zlength
3.40141
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
1
Isomeric Smiles
C=CCC1=CC2=C(C=C1)OCO2
Molecular Savol
302.4
Molecule Weight
162.2
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.570125
Admet Solubility
-3.243
Canonical Smiles
C=CCC1=CC2=C(C=C1)OCO2
Herb Alias Names
safrole94-59-75-Allyl-1,3-benzodioxoleShikimoleShikomolSassafrasSafreneSafrole MFShikimol
Minimized Energy
9.67
Molecular Weight
162.070
Molecular Volume
127.59
Molecular Weight
162.185
Molecule Formula
C10H10O2
Num Macro Chains
0
Molecular Formula
C10H10O2
Molecular Formula
C10H10O2
Molecular Formula
C10H10O2
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
12
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
28.7127
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.186
Admet Ext Hepatotoxic
-2.36864
Admet Unknown Alog P98
0
Molecular Surface Area
167.55
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
2
Molecular Polar Surface Area
18.46
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.083
Admet Ext Ppb Applicability#Md
8.53839
Fda Maximum Daily Dose (Fdamdd)
0.183
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.2373
Admet Ext Ppb Applicability#Mdpvalue
0.999662
Molecular Fractional Polar Surface Area
0.11
Admet Ext Hepatotoxic Applicability#Md
9.83755
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.014107
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.126005
Quantitative Estimate Of Drug Likeness（Qed）
0.620