Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22199
- Core Entity Id
- 27858
- Source Entity Count
- 1
- Preferred Name
- Ipmc
- Name En
- Pubchem Id
- 4944
- Smiles Canonical
- CC(C)OC1=CC=CC=C1OC(=O)NC
- Molecular Formula
- C11H15NO3
- Molecular Weight
- 209.2450
- Inchikey
- ISRUGXGCCGIOQO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13)
- Isomeric Smiles
- CC(C)OC1=CC=CC=C1OC(=O)NC
- Cas Id
- 114-26-1
- Ob Score
- 66.3926
- Mol Logp
- 2.1920
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8300
- Polar Surface Area
- 47.5600
- Molecular Volume
- 182.8100
- Alogp
- 2.3030
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
IPMC
Role
preferred
Source
TCMBank
Preferred
Yes
Name
IPMC
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ipmc
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ipmc
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ipmc
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2-propan-2-yloxyphenyl) N-methylcarbamate
Role
alias
Source
TCMBank
Preferred
No
Name
114-26-1
Role
alias
Source
TCMBank
Preferred
No
Name
114-26-1
Role
alias
Source
HERB_v2
Preferred
No
Name
114-26-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(1-Methylethoxy)phenol methylcarbamate
Role
alias
Source
TCMBank
Preferred
No
Name
2-(1-methylethoxy)phenyl methylcarbamate
Role
alias
Source
TCMBank
Preferred
No
Name
2-(propan-2-yloxy)phenyl methylcarbamate
Role
alias
Source
TCMBank
Preferred
No
Name
2-Isopropoxyphenyl N-methylcarbamate
Role
alias
Source
TCMBank
Preferred
No
Name
2-Isopropoxyphenyl methylcarbamate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Isopropoxyphenyl methylcarbamate
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Isopropoxyphenyl methylcarbamate
Role
alias
Source
TCMBank
Preferred
No
Name
2-Isopropoxyphenyl-N-methylcarbamat [German]
Role
alias
Source
TCMBank
Preferred
No
Name
2-[(1-methylethyl)oxy]phenyl methylcarbamate
Role
alias
Source
TCMBank
Preferred
No
Name
45644_RIEDEL
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-25671
Role
alias
Source
TCMBank
Preferred
No
Name
Aprocarb
Role
alias
Source
TCMBank
Preferred
No
Name
Aprocarb
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aprocarb
Role
alias
Source
HERB_v2
Preferred
No
Name
BAY 39007
Role
alias
Source
TCMBank
Preferred
No
Name
BAY 5122
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1879891
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_002473
Role
alias
Source
TCMBank
Preferred
No
Name
Bay 9010
Role
alias
Source
TCMBank
Preferred
No
Name
Bayer 39007
Role
alias
Source
TCMBank
Preferred
No
Name
Bayer B 5122
Role
alias
Source
TCMBank
Preferred
No
Name
Baygon
Role
alias
Source
HERB_v2
Preferred
No
Name
Baygon
Role
alias
Source
itcmdb_public
Preferred
No
Name
Baygon
Role
alias
Source
TCMBank
Preferred
No
Name
Baygone
Role
alias
Source
TCMBank
Preferred
No
Name
Bifex
Role
alias
Source
TCMBank
Preferred
No
Name
Blattanex
Role
alias
Source
HERB_v2
Preferred
No
Name
Blattanex
Role
alias
Source
TCMBank
Preferred
No
Name
Blattanex
Role
alias
Source
itcmdb_public
Preferred
No
Name
Blattosep
Role
alias
Source
itcmdb_public
Preferred
No
Name
Blattosep
Role
alias
Source
HERB_v2
Preferred
No
Name
Blattosep
Role
alias
Source
TCMBank
Preferred
No
Name
Bolfo
Role
alias
Source
TCMBank
Preferred
No
Name
Boruho
Role
alias
Source
TCMBank
Preferred
No
Name
Boruho 50
Role
alias
Source
TCMBank
Preferred
No
Name
Brygou
Role
alias
Source
TCMBank
Preferred
No
Name
C14334
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 1392
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:34938
Role
alias
Source
TCMBank
Preferred
No
Name
Carbamic acid, methyl-, o-isopropoxyphenyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Caswell No. 508
Role
alias
Source
TCMBank
Preferred
No
Name
Chemagro 9010
Role
alias
Source
TCMBank
Preferred
No
Name
Dalf dust
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_006650
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 204-043-8
Role
alias
Source
TCMBank
Preferred
No
Name
ENT 25,671
Role
alias
Source
TCMBank
Preferred
No
Name
EPA Pesticide Chemical Code 047802
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 603
Role
alias
Source
TCMBank
Preferred
No
Name
Invisi-Gard
Role
alias
Source
TCMBank
Preferred
No
Name
Isocarb
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_001594
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_002458
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_005026
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_007594
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_001973
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_001193
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_002465
Role
alias
Source
TCMBank
Preferred
No
Name
Mrowkozol
Role
alias
Source
TCMBank
Preferred
No
Name
N-methylcarbamic acid (2-isopropoxyphenyl) ester
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00094544-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00094544-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00094544-03
Role
alias
Source
TCMBank
Preferred
No
Name
NSC379584
Role
alias
Source
TCMBank
Preferred
No
Name
O-(2-Isopropoxyphenyl) N-methylcarbamate
Role
alias
Source
TCMBank
Preferred
No
Name
OMS-33
Role
alias
Source
TCMBank
Preferred
No
Name
PHC (carbamate)
Role
alias
Source
TCMBank
Preferred
No
Name
PHC 7
Role
alias
Source
TCMBank
Preferred
No
Name
PROPOXUR
Role
alias
Source
TCMBank
Preferred
No
Name
PS551_SUPELCO
Role
alias
Source
TCMBank
Preferred
No
Name
Phenol, 2-(1-methylethoxy)-, methylcarbamate
Role
alias
Source
TCMBank
Preferred
No
Name
Phenol, o-isopropoxy-, methylcarbamate
Role
alias
Source
TCMBank
Preferred
No
Name
Propoksuru [Polish]
Role
alias
Source
TCMBank
Preferred
No
Name
Propotox
Role
alias
Source
TCMBank
Preferred
No
Name
Propoxur [BAN]
Role
alias
Source
TCMBank
Preferred
No
Name
Propoxure
Role
alias
Source
HERB_v2
Preferred
No
Name
Propoxure
Role
alias
Source
TCMBank
Preferred
No
Name
Propoxure
Role
alias
Source
itcmdb_public
Preferred
No
Name
Propoxylor
Role
alias
Source
HERB_v2
Preferred
No
Name
Propoxylor
Role
alias
Source
TCMBank
Preferred
No
Name
Propoxylor
Role
alias
Source
itcmdb_public
Preferred
No
Name
Propyon
Role
alias
Source
TCMBank
Preferred
No
Name
Rhoden
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_001104
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM330066
Role
alias
Source
TCMBank
Preferred
No
Name
Sendran
Role
alias
Source
HERB_v2
Preferred
No
Name
Sendran
Role
alias
Source
TCMBank
Preferred
No
Name
Sendran
Role
alias
Source
itcmdb_public
Preferred
No
Name
SpecPlus_000554
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_001232
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_000857
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_000697
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_002032
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_001923
Role
alias
Source
TCMBank
Preferred
No
Name
Suncide
Role
alias
Source
TCMBank
Preferred
No
Name
Tugon fliegenkugel
Role
alias
Source
TCMBank
Preferred
No
Name
Unden (pesticide)
Role
alias
Source
TCMBank
Preferred
No
Name
Unden 50PM
Role
alias
Source
TCMBank
Preferred
No
Name
o-IMPC
Role
alias
Source
TCMBank
Preferred
No
Name
o-Isopropoxyphenyl N-methylcarbamate
Role
alias
Source
TCMBank
Preferred
No
Name
o-Isopropoxyphenyl methylcarbamate
Role
alias
Source
TCMBank
Preferred
No
Name
propoxur
Role
alias
Source
HERB_v2
Preferred
No
Name
propoxur
Role
alias
Source
itcmdb_public
Preferred
No
Name
肉豆蔻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Myristica fragrans
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
Aliases
Additional names normalized into the restored final schema.
(2-propan-2-yloxyphenyl) N-methylcarbamate114-26-12-(1-Methylethoxy)phenol methylcarbamate2-(1-methylethoxy)phenyl methylcarbamate2-(propan-2-yloxy)phenyl methylcarbamate2-Isopropoxyphenyl N-methylcarbamate2-Isopropoxyphenyl methylcarbamate2-Isopropoxyphenyl-N-methylcarbamat [German]2-[(1-methylethyl)oxy]phenyl methylcarbamate45644_RIEDELAI3-25671AprocarbBAY 39007BAY 5122BRN 1879891BSPBio_002473Bay 9010Bayer 39007Bayer B 5122BaygonBaygoneBifexBlattanexBlattosepBolfoBoruhoBoruho 50BrygouC14334CCRIS 1392CHEBI:34938Carbamic acid, methyl-, o-isopropoxyphenyl esterCaswell No. 508Chemagro 9010Dalf dustDivK1c_006650EINECS 204-043-8ENT 25,671EPA Pesticide Chemical Code 047802HSDB 603Invisi-GardIsocarbKBio1_001594KBio2_002458KBio2_005026KBio2_007594KBio3_001973KBioGR_001193KBioSS_002465MrowkozolN-methylcarbamic acid (2-isopropoxyphenyl) esterNCGC00094544-01NCGC00094544-02NCGC00094544-03NSC379584O-(2-Isopropoxyphenyl) N-methylcarbamateOMS-33PHC (carbamate)PHC 7PROPOXURPS551_SUPELCOPhenol, 2-(1-methylethoxy)-, methylcarbamatePhenol, o-isopropoxy-, methylcarbamatePropoksuru [Polish]PropotoxPropoxur [BAN]PropoxurePropoxylorPropyonRhodenSPBio_001104SPECTRUM330066SendranSpecPlus_000554Spectrum2_001232Spectrum3_000857Spectrum4_000697Spectrum5_002032Spectrum_001923SuncideTugon fliegenkugelUnden (pesticide)Unden 50PMo-IMPCo-Isopropoxyphenyl N-methylcarbamateo-Isopropoxyphenyl methylcarbamate肉豆蔻Myristica fragrans14.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
114-26-1
Hit
C0326
Herb
HBIN030258
Npass
NPC41594
Tcmsp
MOL009260
Sym Map
SMIT10420
Pub Chem
4944
Tcmbank
TCMBANKIN029637TCMBANKIN004465
Etcm Ingredient
IPMC
Itcmdb Generated
ITX-INGREDIENT-9D1B644185F9ITX-INGREDIENT-D7141BF6B8BB
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.37355
Jx
2.66975
Jy
2.85427
Bic
0.79416
Cic
0.53333
Phi
4.26915
Sic
0.86348
Log D
2.303
Sc 0
15
Sc 1
15
Sc 2
19
Type
Other ingredients
Alog P
2.303
Chi 0
11.2591
Chi 1
7.13022
Chi 2
6.18328
In Ch I
InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13)
Mol Wt
209.245
Pmi X
112.524
Cas Id
114-26-1
Energy
23.35
Sc 3 C
4
Sc 3 P
21
Smiles
CC(C)OC1=CC=CC=C1OC(=O)NC
Zagreb
68
37 Flag
37
Chi 3 C
1.03025
Chi 3 P
4.24269
Chi V 0
9.11149
Chi V 1
4.78424
Chi V 2
3.25286
C Count
11
Kappa 1
13.0667
Kappa 2
6.55401
Kappa 3
4.57142
Mol Log P
2.192
N Count
1
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
56.393
Chi 3 Ch
0
Dipole X
-1.0362
Dipole Y
-1.09536
Dipole Z
-0.14409
Iac Mean
1.52649
In Ch Ikey
ISRUGXGCCGIOQO-UHFFFAOYSA-N
Is Chiral
0
Ob Score
66.39264966.3926494766.393
Suppress
0
Tcm Name
肉豆蔻
Admet Bbb
-0.201
Chi V 3 C
0.39522
Chi V 3 P
1.6186
Es Sum D O
11.03
Es Sum T N
0
E Adj Equ
147.41
E Adj Mag
199.421
Hba Count
3
Hbd Count
1
Iac Total
45.7947
Jurs Rasa
0.80617
Jurs Rncg
0.24516
Jurs Rncs
3.09964
Jurs Rpcg
0.55598
Jurs Rpcs
5.90858
Jurs Rpsa
0.19382
Jurs Sasa
388.577
Jurs Tasa
313.259
Jurs Tpsa
75.3176
Num Atoms
15
Num Bonds
15
Num Rings
1
Shadow Xy
60.1424
Shadow Xz
35.3421
Shadow Yz
33.0648
Shadow Nu
2.04039
V Adj Equ
127.465
V Adj Mag
147.207
Mol2 Path
/TCM_database/14.收涩药(17-17)/2.歛肺涩肠(8-8)/肉豆蔻/Structure/propoxur.mol2
Chi V 3 Ch
0
Dipole Mag
1.51468
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
10.506
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.6835
Kappa 2 Am
5.48101
Kappa 3 Am
3.69139
Num Hdonors
1
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
7.06
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.987
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.505
Es Sum S Ch3
5.334
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.377
Es Sum Sss N
0
Jurs Dpsa 1
-195.356
Jurs Dpsa 3
33.3713
Jurs Fnsa 1
0.75137
Jurs Fnsa 2
-1.04411
Jurs Fnsa 3
-0.07151
Jurs Fpsa 1
0.24862
Jurs Fpsa 2
0.15899
Jurs Fpsa 3
0.01437
Jurs Pnsa 1
291.967
Jurs Pnsa 2
-405.716
Jurs Pnsa 3
-27.7871
Jurs Ppsa 1
96.6105
Jurs Ppsa 3
5.58417
Jurs Wnsa 1
113.452
Jurs Wnsa 2
-157.652
Jurs Wnsa 3
-10.7974
Jurs Wpsa 1
37.5406
Jurs Wpsa 3
2.16988
Num Pi Bonds
0
Tcm Name En
Myristica fragrans
Level1 Name
14.收涩药(17-17)
Level2 Name
2.歛肺涩肠(8-8)
Admet Psa 2 D
47.971
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
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.041
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
2.303
Admet Ext Ppb
-1.77026
Drug Likeness
0.83
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
0
Es Count Dss C
1
Es Count S Ch3
3
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
15
Num Ring Bonds
6
Organic Count
15
Rad Of Gyration
2.284
Shadow Xyfrac
0.56063
Shadow Xzfrac
0.62688
Shadow Yzfrac
0.6289
Strain Energy
17.38
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
209.105
Molecular Sasa
407.449
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.7253
Shadow Ylength
10.002
Shadow Zlength
5.25647
Level1 Name En
astringent medicinal
Level2 Name En
lung-intestine astringent medicinal
Admet Bbb Level
2
Isomeric Smiles
CC(C)OC1=CC=CC=C1OC(=O)NC
Molecular Savol
355.541
Molecule Weight
209.27
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.31852
Admet Solubility
-2.813
Canonical Smiles
CC(C)OC1=CC=CC=C1OC(=O)NC
Herb Alias Names
propoxur114-26-1Baygon2-Isopropoxyphenyl methylcarbamateAprocarbPropoxureSendranPropoxylorBlattanexBlattosep
Minimized Energy
5.97
Molecular Weight
209.110
Molecular Volume
182.81
Molecular Weight
209.24
Num Macro Chains
0
Molecular Formula
C11H15NO3
Molecular Formula
C11H15NO3
Molecular Formula
C11H15NO3
Num Rotatable Bonds
3
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
70.6393
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.454
Admet Ext Hepatotoxic
-2.88045
Admet Unknown Alog P98
0
Molecular Surface Area
236.32
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
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
47.56
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.173
Admet Ext Ppb Applicability#Md
11.0977
Fda Maximum Daily Dose (Fdamdd)
0.016
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.8771
Admet Ext Ppb Applicability#Mdpvalue
0.436114
Molecular Fractional Polar Surface Area
0.201
Admet Ext Hepatotoxic Applicability#Md
11.5127
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000407
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001071
Quantitative Estimate Of Drug Likeness（Qed）
0.830