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Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39490
- Core Entity Id
- 74093
- Source Entity Count
- 1
- Preferred Name
- Heptadecanol
- Name En
- Pubchem Id
- 15076
- Smiles Canonical
- CCCCCCCCCCCCCCCCCO
- Molecular Formula
- C17H36O
- Molecular Weight
- 256.4740
- Inchikey
- GOQYKNQRPGWPLP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h18H,2-17H2,1H3
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCO
- Cas Id
- Ob Score
- 12.9660
- Mol Logp
- 5.8501
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.3640
- Polar Surface Area
- 20.2300
- Molecular Volume
- 260.6700
- Alogp
- 6.9010
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Heptadecanol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1-Heptadecanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-Heptadecanol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-Heptadecanol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-heptadecanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-heptadecanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Heptadecanol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Heptadecanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Heptadecanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
N-Heptadecanol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
N-heptadecanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
N-heptadecanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
heptadecanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
人参 ;白芷
Role
TCM_name
Source
TCMBank
Preferred
No
Name
REN SHEN;BAI ZHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ginseng ;Dahurian Angelica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3-ETHYLAMYL)(3-ETHYL-N-HEPTYL)CARBINOL
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-Heptadecanol
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Heptadecanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
123-24-0
Role
alias
Source
SymMap_v2
Preferred
No
Name
1454-85-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
1454-85-9
Role
alias
Source
HERB_v2
Preferred
No
Name
3,9-Diethyl-6-hydroxytridecane
Role
alias
Source
SymMap_v2
Preferred
No
Name
3,9-Diethyl-6-tridecanol
Role
alias
Source
SymMap_v2
Preferred
No
Name
3,9-Diethyltridecanol-6
Role
alias
Source
SymMap_v2
Preferred
No
Name
3,9-diethyltridecan-6-ol
Role
alias
Source
SymMap_v2
Preferred
No
Name
6-Tridecanol, 3,9-diethyl-
Role
alias
Source
SymMap_v2
Preferred
No
Name
6-Tridecanol,9-diethyl-
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1L5ED0
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1Q2V93
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1Q77AS
Role
alias
Source
SymMap_v2
Preferred
No
Name
AK384414
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS024332206
Role
alias
Source
SymMap_v2
Preferred
No
Name
C-15955
Role
alias
Source
SymMap_v2
Preferred
No
Name
CC-13764
Role
alias
Source
SymMap_v2
Preferred
No
Name
CTK4B3433
Role
alias
Source
SymMap_v2
Preferred
No
Name
DB-041717
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID60280164
Role
alias
Source
SymMap_v2
Preferred
No
Name
FT-0686403
Role
alias
Source
SymMap_v2
Preferred
No
Name
HEPTADECYL ALCOHOL
Role
alias
Source
HERB_v2
Preferred
No
Name
HEPTADECYL ALCOHOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
Heptadecan-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Heptadecan-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
Heptadecanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Heptadecanol
Role
alias
Source
HERB_v2
Preferred
No
Name
MCULE-6783123658
Role
alias
Source
SymMap_v2
Preferred
No
Name
N3IL85TMCX
Role
alias
Source
HERB_v2
Preferred
No
Name
N3IL85TMCX
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 3921
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 3921
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC15724
Role
alias
Source
SymMap_v2
Preferred
No
Name
NWDHHLKROQOLMQ-UHFFFAOYSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL2989513
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-N3IL85TMCX
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-N3IL85TMCX
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Heptadecanol
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Heptadecanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Heptadecanol-1
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Heptadecanol-1
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-HeptadecanolN-Heptadecanol人参 ;白芷REN SHEN;BAI ZHIGinseng ;Dahurian Angelica(3-ETHYLAMYL)(3-ETHYL-N-HEPTYL)CARBINOL123-24-01454-85-93,9-Diethyl-6-hydroxytridecane3,9-Diethyl-6-tridecanol3,9-Diethyltridecanol-63,9-diethyltridecan-6-ol6-Tridecanol, 3,9-diethyl-6-Tridecanol,9-diethyl-AC1L5ED0AC1Q2V93AC1Q77ASAK384414AKOS024332206C-15955CC-13764CTK4B3433DB-041717DTXSID60280164FT-0686403HEPTADECYL ALCOHOLHeptadecan-1-olMCULE-6783123658N3IL85TMCXNSC 3921NSC15724NWDHHLKROQOLMQ-UHFFFAOYSA-NSCHEMBL2989513UNII-N3IL85TMCXn-Heptadecanol-1
Cross References
Trusted external identifiers retained for this final record.
Cas
1454-85-952783-44-5
Herb
HBIN002568HBIN029085HBIN036870HBIN036871
Npass
NPC139131NPC221236NPC229786
Tcmid
2437032687353339378
Tcmsp
MOL005270
Sym Map
SMIT02109SMIT07053SMIT15720
Tcm Id
3784
Pub Chem
15076
Tcmbank
TCMBANKIN056068TCMBANKIN061170
Etcm Ingredient
1-Heptadecanol
Itcmdb Generated
ITX-INGREDIENT-1F8173BA1FAEITX-INGREDIENT-AA9FEA186B52ITX-INGREDIENT-FC55C5C3DDEE
Attributes
Merged source attributes and domain-specific metadata.
Ic
0.98642
Jx
2.84797
Jy
2.86698
Bic
0.24132
Cic
3.18349
Phi
16.9223
Sic
0.23655
Log D
6.901
Sc 0
18
Sc 1
17
Sc 2
16
Type
Other ingredients
Alog P
6.901
Chi 0
13.3137
Chi 1
8.91421
Chi 2
5.94974
In Ch I
InChI=1S/C17H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h18H,2-17H2,1H3
Mol Wt
256.4739999999999
Pmi X
7.34121
Energy
-1.05
Sc 3 C
0
Sc 3 P
15
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])O[H])C([H])([H])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]CCCCCCCCCCCCCCCCCO
Zagreb
66
Chi 3 C
0
Chi 3 P
3.9571
Chi V 0
12.7609
Chi V 1
8.52333
Chi V 2
5.67335
Kappa 1
18
Kappa 2
17
Kappa 3
17.0667
Mol Log P
5.850100000000007
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
81.947
Chi 3 Ch
0
Dipole X
2.8818
Dipole Y
-0.22243
Dipole Z
-0.00005
Iac Mean
1.02147
In Ch Ikey
GOQYKNQRPGWPLP-UHFFFAOYSA-N
Is Chiral
0
Ob Score
12.96612.96641712.96641747
Suppress
0
Tcm Name
人参 ;白芷
Admet Bbb
1.65
Chi V 3 C
0
Chi V 3 P
3.76166
Es Sum D O
0
Es Sum T N
0
E Adj Equ
145.108
E Adj Mag
160
Hba Count
0
Hbd Count
1
Iac Total
55.1598
Jurs Rasa
0.90356
Jurs Rncg
0.31999
Jurs Rncs
17.2801
Jurs Rpcg
1
Jurs Rpcs
37.4366
Jurs Rpsa
0.09643
Jurs Sasa
559.999
Jurs Tasa
505.997
Jurs Tpsa
54.0017
Num Atoms
18
Num Bonds
17
Num Rings
0
Shadow Xy
86.7451
Shadow Xz
71.0935
Shadow Yz
11.4196
Shadow Nu
7.20205
Tcm Name2
REN SHEN;BAI ZHI
V Adj Equ
156.964
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/3780.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
2.89037
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
8.657
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.96
Kappa 2 Am
16.96
Kappa 3 Am
17.0268
Num Hdonors
1
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
0
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
Es Sum S Ch3
2.281
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-485.126
Jurs Dpsa 3
48.1922
Jurs Fnsa 1
0.93314
Jurs Fnsa 2
-1.15547
Jurs Fnsa 3
-0.08318
Jurs Fpsa 1
0.06685
Jurs Fpsa 2
0.00288
Jurs Fpsa 3
0.00288
Jurs Pnsa 1
522.563
Jurs Pnsa 2
-647.057
Jurs Pnsa 3
-46.5757
Jurs Ppsa 1
37.4366
Jurs Ppsa 3
1.61646
Jurs Wnsa 1
292.635
Jurs Wnsa 2
-362.351
Jurs Wnsa 3
-26.0824
Jurs Wpsa 1
20.9644
Jurs Wpsa 3
0.90522
Num Pi Bonds
0
Tcm Name En
Ginseng ;Dahurian Angelica
Admet Psa 2 D
20.815
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
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
21.06
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
1
Num H Donors
1
Admet Alog P98
6.901
Admet Ext Ppb
1.46196
Drug Likeness
0.364
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
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
1
Num Fragments
1
Num Hydrogens
36
Num Ring Bonds
0
Organic Count
18
Rad Of Gyration
6.42671
Shadow Xyfrac
0.77447
Shadow Xzfrac
0.85365
Shadow Yzfrac
0.73429
Strain Energy
0.49
Es Count Ss Ch2
16
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
256.277
Molecular Sasa
574.641
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
24.4907
Shadow Ylength
4.57335
Shadow Zlength
3.40051
Admet Bbb Level
0
Isomeric Smiles
CCCCCCCCCCCCCCCCCO
Molecular Savol
483.454
Molecule Weight
256.47256.53
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
1.42532
Admet Solubility
-4.884
Canonical Smiles
CCCCCCCCCCCCCCCCCO
Herb Alias Names
Heptadecan-1-ol1454-85-9HeptadecanolHEPTADECYL ALCOHOLn-HeptadecanolUNII-N3IL85TMCXN3IL85TMCXn-Heptadecanol-1NSC 3921
Minimized Energy
-1.54
Molecular Weight
256.280
Molecular Volume
260.67
Molecular Weight
256.467256.47
Molecule Formula
C17H36O
Num Macro Chains
0
Molecular Formula
C17H36O
Molecular Formula
C17H36O
Molecular Formula
C17H36O
Num Rotatable Bonds
15
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
18
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
15
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-7.498
Admet Ext Hepatotoxic
-13.7315
Admet Unknown Alog P98
0
Molecular Surface Area
332.07
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
20.23
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.09
Admet Ext Ppb Applicability#Md
10.2767
Fda Maximum Daily Dose (Fdamdd)
0.013
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.2939
Admet Ext Ppb Applicability#Mdpvalue
0.823953
Molecular Fractional Polar Surface Area
0.06
Admet Ext Hepatotoxic Applicability#Md
6.65678
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000013
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999113
Quantitative Estimate Of Drug Likeness（Qed）
0.364