Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18747
- Core Entity Id
- 24016
- Source Entity Count
- 1
- Preferred Name
- Ethyl pentadecanoate
- Name En
- Pubchem Id
- 38762
- Smiles Canonical
- CCCCCCCCCCCCCCC(=O)OCC
- Molecular Formula
- C17H34O2
- Molecular Weight
- 270.4570
- Inchikey
- PTEYJUIKYIKULL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-4-2/h3-16H2,1-2H3
- Isomeric Smiles
- CCCCCCCCCCCCCCC(=O)OCC
- Cas Id
- 41114-00-5
- Ob Score
- Mol Logp
- 5.6407
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.3010
- Polar Surface Area
- 26.3000
- Molecular Volume
- 265.4800
- Alogp
- 6.5110
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ethyl Pentadecanoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ethyl pentadecanoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ethyl pentadecanoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ethyl pentadecanoate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ethylpentadecanoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
川芎
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHUAN XIONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chuanxiong (WaIIich Ligusticum)
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
41114-00-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
41114-00-5
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 255-223-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 255-223-8
Role
alias
Source
HERB_v2
Preferred
No
Name
HJ2A096Y4T
Role
alias
Source
itcmdb_public
Preferred
No
Name
HJ2A096Y4T
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-137833
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-137833
Role
alias
Source
HERB_v2
Preferred
No
Name
PENTADECANOIC ACID ETHYL ESTER
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pentadecanoic acid, ethyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-HJ2A096Y4T
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-HJ2A096Y4T
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Pentadecanoic acid ethyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Pentadecanoic acid ethyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Ethylpentadecanoate川芎CHUAN XIONGChuanxiong (WaIIich Ligusticum)41114-00-5EINECS 255-223-8HJ2A096Y4TNSC-137833PENTADECANOIC ACID ETHYL ESTERPentadecanoic acid, ethyl esterUNII-HJ2A096Y4Tn-Pentadecanoic acid ethyl ester
Cross References
Trusted external identifiers retained for this final record.
Cas
41114-00-5
Herb
HBIN025969
Npass
NPC209037
Tcmid
1464724234247427470
Tcmsp
MOL001497
Sym Map
SMIT02054SMIT02468SMIT02475SMIT02679SMIT03902
Tcm Id
4479
Pub Chem
38762
Tcmbank
TCMBANKIN055936
Etcm Ingredient
Ethyl pentadecanoate
Itcmdb Generated
ITX-INGREDIENT-8566902D384CITX-INGREDIENT-A95ABAAC714F
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.9293
Jx
2.95182
Jy
3.02385
Bic
0.45417
Cic
2.31861
Phi
15.3812
Sic
0.45417
Log D
6.511
Sc 0
19
Sc 1
18
Sc 2
18
Alog P
6.511
Chi 0
14.1839
Chi 1
9.30806
Chi 2
6.5716
In Ch I
InChI=1S/C17H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-4-2/h3-16H2,1-2H3
Mol Wt
270.4569999999999
Pmi X
12.6999
Cas Id
41114-00-5
Energy
0.16
Sc 3 C
1
Sc 3 P
17
Smiles
C([H])([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)OC([H])([H])C([H])([H])[H]
Zagreb
72
Chi 3 C
0.28867
Chi 3 P
4.33195
Chi V 0
13.216
Chi V 1
8.46469
Chi V 2
5.4441
Kappa 1
19
Kappa 2
16.0556
Kappa 3
15.9446
Mol Log P
5.640700000000006
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
81.999
Chi 3 Ch
0
Dipole X
13.9908
Dipole Y
-0.01683
Dipole Z
-0.00003
Iac Mean
1.11545
In Ch Ikey
PTEYJUIKYIKULL-UHFFFAOYSA-N
Is Chiral
0
Suppress
1
Tcm Name
川芎
Admet Bbb
1.443
Chi V 3 C
0.05892
Chi V 3 P
3.53977
Es Sum D O
11.102
Es Sum T N
0
E Adj Equ
163.056
E Adj Mag
186.117
Hba Count
2
Hbd Count
0
Iac Total
59.1192
Jurs Rasa
0.89511
Jurs Rncg
0.23924
Jurs Rncs
4.35775
Jurs Rpcg
0.7494
Jurs Rpcs
6.69699
Jurs Rpsa
0.10488
Jurs Sasa
571.491
Jurs Tasa
511.553
Jurs Tpsa
59.938
Num Atoms
19
Num Bonds
18
Num Rings
0
Shadow Xy
90.6736
Shadow Xz
71.7787
Shadow Yz
13.2301
Shadow Nu
7.2543
Tcm Name2
CHUAN XIONG
V Adj Equ
168.99
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/2950.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
13.9908
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
4.902
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.63
Kappa 2 Am
15.6867
Kappa 3 Am
15.5735
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
-0.033
Es Sum S Ch3
4.127
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-439.617
Jurs Dpsa 3
43.3659
Jurs Fnsa 1
0.88462
Jurs Fnsa 2
-1.16951
Jurs Fnsa 3
-0.06749
Jurs Fpsa 1
0.11537
Jurs Fpsa 2
0.04014
Jurs Fpsa 3
0.0084
Jurs Pnsa 1
505.554
Jurs Pnsa 2
-668.363
Jurs Pnsa 3
-38.5645
Jurs Ppsa 1
65.9367
Jurs Ppsa 3
4.80142
Jurs Wnsa 1
288.919
Jurs Wnsa 2
-381.963
Jurs Wnsa 3
-22.0392
Jurs Wpsa 1
37.6822
Jurs Wpsa 3
2.74396
Num Pi Bonds
0
Tcm Name En
Chuanxiong (WaIIich Ligusticum)
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
17.066
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
6.511
Admet Ext Ppb
1.29736
Drug Likeness
0.301
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
34
Num Ring Bonds
0
Organic Count
19
Rad Of Gyration
6.73015
Shadow Xyfrac
0.69982
Shadow Xzfrac
0.85573
Shadow Yzfrac
0.74074
Strain Energy
1.98
Es Count Ss Ch2
14
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
270.256
Molecular Sasa
577.006
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
24.6675
Shadow Ylength
5.25252
Shadow Zlength
3.4004
Admet Bbb Level
0
Isomeric Smiles
CCCCCCCCCCCCCCC(=O)OCC
Molecular Savol
488.116
Molecule Weight
270.454
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.63941
Admet Solubility
-5.243
Canonical Smiles
CCCCCCCCCCCCCCC(=O)OCC
Herb Alias Names
41114-00-5n-Pentadecanoic acid ethyl esterPentadecanoic acid, ethyl esterUNII-HJ2A096Y4THJ2A096Y4TEINECS 255-223-8PENTADECANOIC ACID ETHYL ESTERNSC-137833Pentadecanoic acid-ethyl ester
Minimized Energy
-1.82
Molecular Weight
270.260
Molecular Volume
265.48
Molecular Weight
270.451
Molecule Formula
C16H32O2|C17H34O2
Num Macro Chains
0
Molecular Formula
C17H34O2
Molecular Formula
C17H34O2
Molecular Formula
C17H34O2
Num Rotatable Bonds
14
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
19
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
2054.0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
15
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-6.837
Admet Ext Hepatotoxic
-29.7158
Admet Unknown Alog P98
0
Molecular Surface Area
343.16
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
2
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
0.085
Admet Ext Ppb Applicability#Md
9.84401
Fda Maximum Daily Dose (Fdamdd)
0.012
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.2463
Admet Ext Ppb Applicability#Mdpvalue
0.936219
Molecular Fractional Polar Surface Area
0.076
Admet Ext Hepatotoxic Applicability#Md
7.22057
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000169
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.989178
Quantitative Estimate Of Drug Likeness（Qed）
0.301