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Herb: 11Ingredient: 1Target: 12Links: 23
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27528
- Core Entity Id
- 33784
- Source Entity Count
- 1
- Preferred Name
- Nevoli oil
- Name En
- Pubchem Id
- 8635
- Smiles Canonical
- COC(=O)C1=CC=CC=C1N
- Molecular Formula
- C8H9NO2
- Molecular Weight
- 151.1650
- Inchikey
- VAMXMNNIEUEQDV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3
- Isomeric Smiles
- COC(=O)C1=CC=CC=C1N
- Cas Id
- 134-20-3
- Ob Score
- 86.5207
- Mol Logp
- 1.0554
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4820
- Polar Surface Area
- 52.3200
- Molecular Volume
- 119.3600
- Alogp
- 0.9380
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nevoli Oil
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Nevoli oil
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nevoli oil
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nevoli oil
Role
preferred
Source
TCMBank
Preferred
Yes
Name
10730_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
134-20-3
Role
alias
Source
HERB_v2
Preferred
No
Name
134-20-3
Role
alias
Source
TCMBank
Preferred
No
Name
134-20-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(Methoxycarbonyl)aniline
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(Methoxycarbonyl)aniline
Role
alias
Source
TCMBank
Preferred
No
Name
2-(Methoxycarbonyl)aniline
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Aminobenzoic acid methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Aminobenzoic acid methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Aminobenzoic acid, methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
2-Carbomethoxyaniline
Role
alias
Source
TCMBank
Preferred
No
Name
2-Carbomethoxyaniline
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Carbomethoxyaniline
Role
alias
Source
HERB_v2
Preferred
No
Name
236454_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-01022
Role
alias
Source
TCMBank
Preferred
No
Name
Amino methyl benzoate, o-
Role
alias
Source
TCMBank
Preferred
No
Name
Anthranilic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Anthranilic acid methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Anthranilic acid methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
BB_SC-2799
Role
alias
Source
TCMBank
Preferred
No
Name
BENZOIC ACID METHYL ESTER,2-AMINO
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0606965
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoic acid, 2-amino-, methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 1349
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 205-132-4
Role
alias
Source
TCMBank
Preferred
No
Name
Epa Pesticide Chemical Code 128725
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2682
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 1008
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,9H2,1H
Role
alias
Source
TCMBank
Preferred
No
Name
LS-775
Role
alias
Source
TCMBank
Preferred
No
Name
M29703_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
METHYL ANTHRANILATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
METHYL ANTHRANILATE
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 2-aminobenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 2-aminobenzoate
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl 2-aminobenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl anthranilate
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl anthranilate (natural)
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl o-aminobenzoate
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl o-aminobenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl o-aminobenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methylester kyseliny anthranilove [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091409-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 3109
Role
alias
Source
TCMBank
Preferred
No
Name
Neroli
Role
alias
Source
TCMBank
Preferred
No
Name
Neroli oil, artifical
Role
alias
Source
TCMBank
Preferred
No
Name
Neroli oil, artificial
Role
alias
Source
TCMBank
Preferred
No
Name
PS2055_SUPELCO
Role
alias
Source
TCMBank
Preferred
No
Name
W268208_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
W268216_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: ZR BVO1
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00157525
Role
alias
Source
TCMBank
Preferred
No
Name
o-Aminobenzoic acid, methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
o-Carbomethoxyaniline
Role
alias
Source
HERB_v2
Preferred
No
Name
o-Carbomethoxyaniline
Role
alias
Source
TCMBank
Preferred
No
Name
o-Carbomethoxyaniline
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl Anthranilate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methylanthranilate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
九里香;玳玳花;柚
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIU LI XIANG;DAI DAI HUA;YOU(4)
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Jasminorange;Bitter Citrus;Pummelo
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
10730_FLUKA134-20-32-(Methoxycarbonyl)aniline2-Aminobenzoic acid methyl ester2-Aminobenzoic acid, methyl ester2-Carbomethoxyaniline236454_ALDRICHAI3-01022Amino methyl benzoate, o-Anthranilic acid methyl esterBB_SC-2799BENZOIC ACID METHYL ESTER,2-AMINOBRN 0606965Benzoic acid, 2-amino-, methyl esterCCRIS 1349EINECS 205-132-4Epa Pesticide Chemical Code 128725FEMA No. 2682HSDB 1008InChI=1/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,9H2,1HLS-775M29703_ALDRICHMETHYL ANTHRANILATEMethyl 2-aminobenzoateMethyl anthranilate (natural)Methyl o-aminobenzoateMethylester kyseliny anthranilove [Czech]NCGC00091409-01NSC 3109NeroliNeroli oil, artificalNeroli oil, artificialPS2055_SUPELCOW268208_ALDRICHW268216_ALDRICHWLN: ZR BVO1ZINC00157525o-Aminobenzoic acid, methyl estero-CarbomethoxyanilineMethylanthranilate九里香;玳玳花;柚JIU LI XIANG;DAI DAI HUA;YOU(4)Common Jasminorange;Bitter Citrus;Pummelo
Cross References
Trusted external identifiers retained for this final record.
Cas
134-20-3
Herb
HBIN036837
Npass
NPC226794
Tcmid
14135336833778040410
Tcmsp
MOL004011
Sym Map
SMIT05999SMIT25366
Tcm Id
23329
Pub Chem
8635
Tcmbank
TCMBANKIN061406TCMBANKIN053666
Etcm Ingredient
Methylanthranilate
Itcmdb Generated
ITX-INGREDIENT-8E4C2C1A90F8ITX-INGREDIENT-947F2024F69FITX-INGREDIENT-DD7FD51DC28D
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.09579
Jx
2.92792
Jy
3.06614
Bic
0.79239
Cic
0.36363
Phi
2.22982
Sic
0.89488
Log D
0.938
Sc 0
11
Sc 1
11
Sc 2
14
Type
Other ingredients
Alog P
0.938
Chi 0
8.26758
Chi 1
5.25321
Chi 2
4.31112
In Ch I
InChI=1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3
Mol Wt
151.165
Pmi X
32.9043
Cas Id
134-20-3
Energy
15.45
Sc 3 C
3
Sc 3 P
17
Smiles
COC(=O)C1=CC=CC=C1N
Zagreb
50
Chi 3 C
0.60748
Chi 3 P
3.55267
Chi V 0
6.20324
Chi V 1
3.18252
Chi V 2
2.07883
Kappa 1
9.0909
Kappa 2
4.13265
Kappa 3
2.21453
Mol Log P
1.0554
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
42.285
Chi 3 Ch
0
Dipole X
1.81284
Dipole Y
-1.66345
Dipole Z
-0.00039
Iac Mean
1.59546
In Ch Ikey
VAMXMNNIEUEQDV-UHFFFAOYSA-N
Is Chiral
0
Ob Score
86.52069586.5206951386.521
Suppress
0
Tcm Name
九里香;玳玳花;柚
Admet Bbb
-0.699
Chi V 3 C
0.19716
Chi V 3 P
1.36609
Es Sum D O
10.932
Es Sum T N
0
E Adj Equ
94.4347
E Adj Mag
134.606
Hba Count
2
Hbd Count
1
Iac Total
31.9092
Jurs Rasa
0.68283
Jurs Rncg
0.28917
Jurs Rncs
4.83347
Jurs Rpcg
0.68446
Jurs Rpcs
5.78607
Jurs Rpsa
0.31716
Jurs Sasa
298.887
Jurs Tasa
204.09
Jurs Tpsa
94.797
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
44.8656
Shadow Xz
26.886
Shadow Yz
18.9753
Shadow Nu
2.89099
Tcm Name2
JIU LI XIANG;DAI DAI HUA;YOU(4)
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2003_3d_all/5490.mol2
Reference
6, 11
Chi V 3 Ch
0
Dipole Mag
2.46037
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
4.498
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.75362
Kappa 2 Am
3.16342
Kappa 3 Am
1.56181
Num Hdonors
1
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
1
Es Count T N
0
Es Sum Aa Ch
6.789
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.856
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.4
Es Sum S Ch3
1.328
Es Sum S Nh2
5.496
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-129.335
Jurs Dpsa 3
37.9726
Jurs Fnsa 1
0.71636
Jurs Fnsa 2
-0.78141
Jurs Fnsa 3
-0.1072
Jurs Fpsa 1
0.28363
Jurs Fpsa 2
0.12182
Jurs Fpsa 3
0.01985
Jurs Pnsa 1
214.111
Jurs Pnsa 2
-233.552
Jurs Pnsa 3
-32.0381
Jurs Ppsa 1
84.7757
Jurs Ppsa 3
5.93455
Jurs Wnsa 1
63.9949
Jurs Wnsa 2
-69.8057
Jurs Wnsa 3
-9.57576
Jurs Wpsa 1
25.3383
Jurs Wpsa 3
1.77375
Num Pi Bonds
0
Tcm Name En
Common Jasminorange;Bitter Citrus;Pummelo
Admet Psa 2 D
52.77
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
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
3
Num H Donors
1
Admet Alog P98
0.938
Admet Ext Ppb
-1.00835
Drug Likeness
0.482
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
1
Es Count S Nh2
1
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
9
Num Ring Bonds
6
Organic Count
11
Rad Of Gyration
1.85786
Shadow Xyfrac
0.63611
Shadow Xzfrac
0.80444
Shadow Yzfrac
0.77777
Strain Energy
16.45
Es Count Ss Ch2
0
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
151.063
Molecular Sasa
323.971
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.82966
Shadow Ylength
7.17533
Shadow Zlength
3.40009
Admet Bbb Level
3
Isomeric Smiles
COC(=O)C1=CC=CC=C1N
Molecular Savol
285.355
Molecule Weight
151.18
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.33294
Admet Solubility
-1.479
Canonical Smiles
COC(=O)C1=CC=CC=C1N
Herb Alias Names
METHYL ANTHRANILATEMethyl 2-aminobenzoate134-20-32-Aminobenzoic acid methyl esterMethyl o-aminobenzoateo-Carbomethoxyaniline2-CarbomethoxyanilineAnthranilic acid methyl esterMethylanthranilate2-(Methoxycarbonyl)aniline
Minimized Energy
-1
Molecular Weight
151.060
Molecular Volume
119.36
Molecular Weight
151.16
Num Macro Chains
0
Molecular Formula
C8H9NO2
Molecular Formula
C8H9NO2
Molecular Formula
C8H9NO2
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
11
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
102.053
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.547
Admet Ext Hepatotoxic
-9.45088
Admet Unknown Alog P98
0
Molecular Surface Area
168.14
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
52.32
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.315
Admet Ext Ppb Applicability#Md
10.6031
Fda Maximum Daily Dose (Fdamdd)
0.016
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.5093
Admet Ext Ppb Applicability#Mdpvalue
0.68843
Molecular Fractional Polar Surface Area
0.311
Admet Ext Hepatotoxic Applicability#Md
9.89272
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000952
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.112767
Quantitative Estimate Of Drug Likeness（Qed）
0.482