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Herb: 11Ingredient: 1Target: 5Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18700
- Core Entity Id
- 23963
- Source Entity Count
- 1
- Preferred Name
- Ethyl octoate
- Name En
- Pubchem Id
- 7799
- Smiles Canonical
- CCCCCCCC(=O)OCC
- Molecular Formula
- C10H20O2
- Molecular Weight
- 172.2680
- Inchikey
- YYZUSRORWSJGET-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H20O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3
- Isomeric Smiles
- CCCCCCCC(=O)OCC
- Cas Id
- 106-32-1
- Ob Score
- 33.0490
- Mol Logp
- 2.9100
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.4360
- Polar Surface Area
- 26.3000
- Molecular Volume
- 170.1200
- Alogp
- 3.3170
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ethyl Caprylate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Ethyl Caprylate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ethyl Octoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ethyl caprylate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ethyl caprylate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ethyl octoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ethyl octoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ethyl octoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
106-32-1
Role
alias
Source
HERB_v2
Preferred
No
Name
106-32-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Caprylic acid ethyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Caprylic acid ethyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
ETHYL OCTANOATE
Role
alias
Source
HERB_v2
Preferred
No
Name
ETHYL OCTANOATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl caprylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl caprylate
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl n-octanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl n-octanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl octanoate (natural)
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl octanoate (natural)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl octoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl octoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl octylate
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl octylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Octanoic acid, ethyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Octanoic acid, ethyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl Octanoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ethyl octanoate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
丁香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Eugenia caryopyhllata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Ethyl Caprylate106-32-1Caprylic acid ethyl esterETHYL OCTANOATEEthyl n-octanoateEthyl octanoate (natural)Ethyl octylateOctanoic acid, ethyl ester丁香Eugenia caryopyhllata17.温里药(11-13)interior-warming medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
106-32-1
Herb
HBIN025900HBIN025961
Npass
NPC159854NPC21566
Tcmid
2430624388
Tcmsp
MOL003483
Sym Map
SMIT05544SMIT18582SMIT19573
Tcm Id
4483
Pub Chem
7799
Tcmbank
TCMBANKIN060926TCMBANKIN035126
Etcm Ingredient
Ethyl octanoate
Itcmdb Generated
ITX-INGREDIENT-31F710485425ITX-INGREDIENT-BC1C0CB15200
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.41829
Jx
2.92703
Jy
3.06307
Bic
0.67456
Cic
1.16666
Phi
8.45508
Sic
0.67456
Log D
3.317
Sc 0
12
Sc 1
11
Sc 2
11
Type
Other ingredients
Alog P
3.317
Chi 0
9.2342
Chi 1
5.80806
Chi 2
4.09673
In Ch I
InChI=1S/C10H20O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3
Mol Wt
172.268
Pmi X
10.2986
Energy
0.93
Sc 3 C
1
Sc 3 P
10
Smiles
CCCCCCCC(=O)OCC
Zagreb
44
37 Flag
37
Chi 3 C
0.28867
Chi 3 P
2.58195
Chi V 0
8.26624
Chi V 1
4.96468
Chi V 2
2.96923
C Count
10
Kappa 1
12
Kappa 2
9.0909
Kappa 3
9
Mol Log P
2.910000000000001
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
49.792
Chi 3 Ch
0
Dipole X
-4.12243
Dipole Y
-0.14685
Dipole Z
-0.00047
Iac Mean
1.19819
In Ch Ikey
YYZUSRORWSJGET-UHFFFAOYSA-N
Is Chiral
0
Ob Score
33.04933.0491276133.049128
Suppress
0
Tcm Name
丁香
Admet Bbb
0.456
Chi V 3 C
0.05892
Chi V 3 P
1.78977
Es Sum D O
10.853
Es Sum T N
0
E Adj Equ
82.7686
E Adj Mag
98.1075
Hba Count
2
Hbd Count
0
Iac Total
38.3421
Jurs Rasa
0.84741
Jurs Rncg
0.33331
Jurs Rncs
5.92835
Jurs Rpcg
0.7494
Jurs Rpcs
6.33499
Jurs Rpsa
0.15258
Jurs Sasa
391.043
Jurs Tasa
331.374
Jurs Tpsa
59.6693
Num Atoms
12
Num Bonds
11
Num Rings
0
Shadow Xy
56.7136
Shadow Xz
45.0806
Shadow Yz
13.2598
Shadow Nu
4.65535
V Adj Equ
88.8118
V Adj Mag
98.1075
Mol2 Path
/TCM_database/17.温里药(11-13)/丁香/structure/3D/Ethyl octanoate.mol2
Chi V 3 Ch
0
Dipole Mag
4.12504
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
4.809
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.63
Kappa 2 Am
8.72407
Kappa 3 Am
8.63
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.048
Es Sum S Ch3
4.028
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-258.687
Jurs Dpsa 3
33.6704
Jurs Fnsa 1
0.83076
Jurs Fnsa 2
-0.78834
Jurs Fnsa 3
-0.07408
Jurs Fpsa 1
0.16923
Jurs Fpsa 2
0.05889
Jurs Fpsa 3
0.01203
Jurs Pnsa 1
324.865
Jurs Pnsa 2
-308.273
Jurs Pnsa 3
-28.9658
Jurs Ppsa 1
66.1782
Jurs Ppsa 3
4.70465
Jurs Wnsa 1
127.036
Jurs Wnsa 2
-120.548
Jurs Wnsa 3
-11.3269
Jurs Wpsa 1
25.8785
Jurs Wpsa 3
1.83972
Num Pi Bonds
0
Tcm Name En
Eugenia caryopyhllata
Level1 Name
17.温里药(11-13)
Admet Psa 2 D
26.23
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
7.022
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
3.317
Admet Ext Ppb
-0.443521
Drug Likeness
0.436
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
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
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
2
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
0
Organic Count
12
Rad Of Gyration
3.8581
Shadow Xyfrac
0.68055
Shadow Xzfrac
0.8375
Shadow Yzfrac
0.74074
Strain Energy
2.01
Es Count Ss Ch2
7
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
172.146
Molecular Sasa
403.547
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.8299
Shadow Ylength
5.26435
Shadow Zlength
3.40037
Level1 Name En
interior-warming medicinal
Admet Bbb Level
1
Isomeric Smiles
CCCCCCCC(=O)OCC
Molecular Savol
344.534
Molecule Weight
172.3
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.32498
Admet Solubility
-2.901
Canonical Smiles
CCCCCCCC(=O)OCC
Herb Alias Names
ETHYL OCTANOATE106-32-1Ethyl n-octanoateOctanoic acid, ethyl esterCaprylic acid ethyl esterEthyl octoateEthyl octylateoctanoic acid ethyl esterEthyl octanoate (natural)
Minimized Energy
-1.08
Molecular Weight
172.150
Molecular Volume
170.12
Molecular Weight
172.26
Molecule Formula
C10H20O2
Num Macro Chains
0
Molecular Formula
C10H20O2
Molecular Formula
C10H20O2
Molecular Formula
C10H20O2
Num Rotatable Bonds
7
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
12
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
8
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.038
Admet Ext Hepatotoxic
-21.6531
Admet Unknown Alog P98
0
Molecular Surface Area
221.24
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
2
Molecular Polar Surface Area
26.3
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.122
Admet Ext Ppb Applicability#Md
8.78683
Fda Maximum Daily Dose (Fdamdd)
0.015
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.4228
Admet Ext Ppb Applicability#Mdpvalue
0.998785
Molecular Fractional Polar Surface Area
0.118
Admet Ext Hepatotoxic Applicability#Md
7.06897
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.060804
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.994064
Quantitative Estimate Of Drug Likeness（Qed）
0.436