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
- 23136
- Core Entity Id
- 28905
- Source Entity Count
- 1
- Preferred Name
- Izosafrol
- Name En
- Pubchem Id
- 1549044
- Smiles Canonical
- C/C=C/c1ccc2c(c1)OCO2
- Molecular Formula
- C10H10O2
- Molecular Weight
- 162.1880
- Inchikey
- VHVOLFRBFDOUSH-NSCUHMNNSA-N
- Inchi
- InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2-6H,7H2,1H3/b3-2+
- Isomeric Smiles
- C/C=C/C1=CC2=C(C=C1)OCO2
- Cas Id
- 4043-71-4
- Ob Score
- 38.0058
- Mol Logp
- 2.4484
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6310
- Polar Surface Area
- 18.4600
- Molecular Volume
- 128.9600
- Alogp
- 2.5520
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isosafrole
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Isosafrole
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isosafrole
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isosafrole
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isosafrole
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Izosafrol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Izosafrol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Izosafrol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Izosafrol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
isosafrole
Role
preferred
Source
TCMBank
Preferred
Yes
Name
印度九里香; 东当归; 依兰
Role
TCM_name
Source
TCMBank
Preferred
No
Name
肉豆蔻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YIN DU JIU LI XIANG; DONG DANG GUI; YI LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Indian Common jasminorange; AcuteIobed AngeIica; Fragrant Gananga
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Myristica fragrans
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E)-Isosafrole
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-Isosafrole
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-Benzodioxole, 5-(1-propenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-Benzodioxole, 5-(1-propenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
120-58-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
120-58-1
Role
alias
Source
HERB_v2
Preferred
No
Name
ISOSAFROLE
Role
alias
Source
itcmdb_public
Preferred
No
Name
ISOSAFROLE
Role
alias
Source
HERB_v2
Preferred
No
Name
Isosafrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isosafrol
Role
alias
Source
HERB_v2
Preferred
No
Name
Isosafrole (TGMX)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isosafrole (TGMX)
Role
alias
Source
HERB_v2
Preferred
No
Name
Izosafrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Izosafrol
Role
alias
Source
HERB_v2
Preferred
No
Name
RCRA waste number U141
Role
alias
Source
HERB_v2
Preferred
No
Name
RCRA waste number U141
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Isosafrole
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Isosafrole
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-Isosafrole
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Isosafrole
Role
alias
Source
itcmdb_public
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
beta-isosafrole
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
Isosafrole印度九里香; 东当归; 依兰肉豆蔻YIN DU JIU LI XIANG; DONG DANG GUI; YI LANIndian Common jasminorange; AcuteIobed AngeIica; Fragrant GanangaMyristica fragrans(E)-Isosafrole1,3-Benzodioxole, 5-(1-propenyl)-120-58-1IsosafrolIsosafrole (TGMX)RCRA waste number U141beta-Isosafroletrans-Isosafrole14.收涩药(17-17)astringent medicinal2.歛肺涩肠(8-8)lung-intestine astringent medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
17627-76-84043-71-4
Herb
HBIN031211HBIN031405
Npass
NPC11350NPC287170
Tcmid
11687
Tcmsp
MOL000203MOL006866
Sym Map
SMIT02851SMIT08408
Tcm Id
1132111322
Pub Chem
1549044637796
Tcmbank
TCMBANKIN028668TCMBANKIN056258TCMBANKIN059449TCMBANKIN016250
Etcm Ingredient
Isosafrole
Itcmdb Generated
ITX-INGREDIENT-35742F23A798ITX-INGREDIENT-5A7FB4B2CBB5ITX-INGREDIENT-905EDE68863DITX-INGREDIENT-9AE0B90AA832ITX-INGREDIENT-147AA18F6192
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.08496
Jx
2.30405
Jy
2.40865
Bic
0.75473
Cic
0.499990.5
Phi
1.93736
Sic
0.86052
Log D
2.552
Sc 0
12
Sc 1
13
Sc 2
17
Type
Other ingredients
Alog P
2.552
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/h2-6H,7H2,1H3/b3-2+
Mol Wt
162.188
Pmi X
20.542323.7526
Cas Id
4043-71-4
Energy
28.7937.55
Sc 3 C
3
Sc 3 P
22
Smiles
C([H])([H])([H])\C([H])=C([H])\c1c([H])c([H])c(OC([H])([H])O2)c2c1[H]CC=CC1=CC2=C(C=C1)OCO2c12c(OC([H])([H])O1)c([H])c([H])c(\C([H])=C([H])/C([H])([H])[H])c2[H]
Zagreb
60
37 Flag
37
Chi 3 C
0.53745
Chi 3 P
4.0952
Chi V 0
6.91035
Chi V 1
3.92299
Chi V 2
2.61269
C Count
10
Kappa 1
8.59171
Kappa 2
3.80622
Kappa 3
1.8595
Mol Log P
2.448400000000001
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
47.184
Chi 3 Ch
0
Dipole X
1.252291.50229
Dipole Y
-3.03718-3.10561
Dipole Z
-0.000540.00051
Iac Mean
1.34858
In Ch Ikey
VHVOLFRBFDOUSH-NSCUHMNNSA-N
Is Chiral
0
Ob Score
38.0058106238.00656.9167377556.916738;38.00581156.917
Suppress
0
Tcm Name
印度九里香; 东当归; 依兰肉豆蔻
Admet Bbb
0.352
Chi V 3 C
0.21407
Chi V 3 P
1.75574
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
0.841860.84647
Jurs Rncg
0.33249
Jurs Rncs
8.12278.33645
Jurs Rpcg
0.42181
Jurs Rpcs
20.681520.8852
Jurs Rpsa
0.153520.15813
Jurs Sasa
318.453322.426
Jurs Tasa
268.094272.925
Jurs Tpsa
49.501550.3587
Num Atoms
12
Num Bonds
13
Num Rings
2
Shadow Xy
47.977148.3544
Shadow Xz
30.742833.0146
Shadow Yz
16.160116.1633
Shadow Nu
3.220853.47308
Tcm Name2
YIN DU JIU LI XIANG; DONG DANG GUI; YI LAN
V Adj Equ
98.1059
V Adj Mag
122.211
Mol2 Path
/TCM_database/14.收涩药(17-17)/2.歛肺涩肠(8-8)/肉豆蔻/Structure/isosafrole.mol2/TCM_database/2003_3d_all/4527.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
3.348583.38841
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
10.414
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
5.91
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.815
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.027
Es Sum Dss C
0
Es Sum S Ch3
1.99
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-191.41-195.866
Jurs Dpsa 3
34.679335.1893
Jurs Fnsa 1
0.800530.80373
Jurs Fnsa 2
-0.76063-0.76368
Jurs Fnsa 3
-0.07864-0.08107
Jurs Fpsa 1
0.196260.19946
Jurs Fpsa 2
0.073780.07499
Jurs Fpsa 3
0.028910.02943
Jurs Pnsa 1
254.931259.146
Jurs Pnsa 2
-242.223-246.227
Jurs Pnsa 3
-25.3548-25.8147
Jurs Ppsa 1
63.279963.5214
Jurs Ppsa 3
9.324469.37462
Jurs Wnsa 1
81.183683.5555
Jurs Wnsa 2
-77.1365-79.3902
Jurs Wnsa 3
-8.17505-8.22075
Jurs Wpsa 1
20.228620.4031
Jurs Wpsa 3
2.985373.00645
Num Pi Bonds
0
Tcm Name En
Indian Common jasminorange; AcuteIobed AngeIica; Fragrant Gananga Myristica fragrans
Level1 Name
14.收涩药(17-17)
Level2 Name
2.歛肺涩肠(8-8)
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
0.341
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
2.552
Admet Ext Ppb
3.42176
Drug Likeness
0.631
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
0
Es Count Dds N
0
Es Count Ds Ch
2
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
10
Num Ring Bonds
10
Organic Count
12
Rad Of Gyration
2.253212.33483
Shadow Xyfrac
0.65860.70965
Shadow Xzfrac
0.822220.82424
Shadow Yzfrac
0.763880.7706
Strain Energy
19.122.85
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
162.068
Molecular Sasa
343.73
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.960511.8091
Shadow Ylength
6.168716.21665
Shadow Zlength
3.400163.40297
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)OCO2
Molecular Savol
303.408
Molecule Weight
162.2
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-8.84464
Admet Solubility
-3.291
Canonical Smiles
CC=CC1=CC2=C(C=C1)OCO2
Herb Alias Names
beta-Isosafrole120-58-1(E)-IsosafroleIsosafroltrans-IsosafroleIzosafrolRCRA waste number U141Isosafrole (TGMX)1,3-Benzodioxole, 5-(1-propenyl)-
Minimized Energy
14.79.69
Molecular Weight
162.070
Molecular Volume
128.96129.99
Molecular Weight
162.185162.19
Num Macro Chains
0
Molecular Formula
C10H10O2
Molecular Formula
C10H10O2
Molecular Formula
C10H10O2
Num Rotatable Bonds
1
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
1
Molecular Polar Sasa
28.7127
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.274
Admet Ext Hepatotoxic
-7.10975
Admet Unknown Alog P98
0
Molecular Surface Area
169.42
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
9.40513
Fda Maximum Daily Dose (Fdamdd)
0.031
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.97767
Admet Ext Ppb Applicability#Mdpvalue
0.983796
Molecular Fractional Polar Surface Area
0.108
Admet Ext Hepatotoxic Applicability#Md
9.3348
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.120775
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.298312
Quantitative Estimate Of Drug Likeness（Qed）
0.631