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Herb: 12Ingredient: 1Target: 1Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21263
- Core Entity Id
- 26821
- Source Entity Count
- 1
- Preferred Name
- Heptadekan
- Name En
- Pubchem Id
- 12398
- Smiles Canonical
- CCCCCCCCCCCCCCCCC
- Molecular Formula
- C17H36
- Molecular Weight
- 240.4750
- Inchikey
- NDJKXXJCMXVBJW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H36/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-17H2,1-2H3
- Isomeric Smiles
- CCCCCCCCCCCCCCCCC
- Cas Id
- 629-78-7
- Ob Score
- 8.6420
- Mol Logp
- 6.8777
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.2900
- Polar Surface Area
- 0.0000
- Molecular Volume
- 252.1000
- Alogp
- 8.1260
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Heptadekan
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Heptadekan
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Heptadekan
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
629-78-7
Role
alias
Source
HERB_v2
Preferred
No
Name
629-78-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 1738898
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 1738898
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:16148
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:16148
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID7047061
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID7047061
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 211-108-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 211-108-4
Role
alias
Source
HERB_v2
Preferred
No
Name
HEPTADECANE
Role
alias
Source
itcmdb_public
Preferred
No
Name
HEPTADECANE
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 172782
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 172782
Role
alias
Source
itcmdb_public
Preferred
No
Name
Normal-heptadecane
Role
alias
Source
HERB_v2
Preferred
No
Name
Normal-heptadecane
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Heptadecane
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Heptadecane
Role
alias
Source
itcmdb_public
Preferred
No
Name
Heptadecane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
白前;肉苁蓉;党参;鱼腥草;人参;三七
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Cynanchum stauntonii;ROU CONG RONG;DANG SHEN;SAN QI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cynanchum stauntonii;DesertIiving Cistanche;Pilose Asiabell ;Houttuynia cordata;Sanchi
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
9.化痰止咳平喘药(34-34)
Role
level1_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.温化寒痰药(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
cold-phlegm resolving and warming medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
n-heptadecane;heptadecane;Heptadekan
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
629-78-7BRN 1738898CHEBI:16148DTXSID7047061EINECS 211-108-4HEPTADECANENSC 172782Normal-heptadecanen-Heptadecane白前;肉苁蓉;党参;鱼腥草;人参;三七Cynanchum stauntonii;ROU CONG RONG;DANG SHEN;SAN QICynanchum stauntonii;DesertIiving Cistanche;Pilose Asiabell ;Houttuynia cordata;Sanchi9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal1.温化寒痰药(8-8)cold-phlegm resolving and warming medicinaln-heptadecane;heptadecane;Heptadekan
Cross References
Trusted external identifiers retained for this final record.
Cas
629-78-7
Hit
C0597
Herb
HBIN029090HBIN029074HBIN036869
Npass
NPC239406
Tcmid
245069377
Tcmsp
MOL000867
Sym Map
SMIT01443SMIT03376SMIT18634
Tcm Id
378622757
Pub Chem
12398
Tcmbank
TCMBANKIN057817TCMBANKIN061085
Etcm Ingredient
Heptadecane
Itcmdb Generated
ITX-INGREDIENT-2A12FFFA8FEBITX-INGREDIENT-A717B3CA8FBB
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.02242
Jx
2.84626
Jy
2.84626
Bic
0.2556
Cic
3.06504
Phi
16
Sic
0.25013
Log D
8.126
Sc 0
17
Sc 1
16
Sc 2
15
Type
Other ingredients
Alog P
8.126
Chi 0
12.6066
Chi 1
8.41421
Chi 2
5.59619
In Ch I
InChI=1S/C17H36/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-17H2,1-2H3
Mol Wt
240.4749999999999
Pmi X
7.08947
Cas Id
629-78-7
Energy
-1.5
Sc 3 C
0
Sc 3 P
14
Smiles
C([H])([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])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]
Zagreb
62
37 Flag
37
Chi 3 C
0
Chi 3 P
3.7071
Chi V 0
12.6066
Chi V 1
8.41421
Chi V 2
5.59619
C Count
17
Kappa 1
17
Kappa 2
16
Kappa 3
16
Mol Log P
6.877700000000007
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
80.019
Chi 3 Ch
0
Dipole X
0
Dipole Y
-0.00001
Dipole Z
-0.00001
Iac Mean
0.9052
In Ch Ikey
NDJKXXJCMXVBJW-UHFFFAOYSA-N
Is Chiral
0
Ob Score
8.6428.642472374
Suppress
0
Tcm Name
白前;肉苁蓉;党参;鱼腥草;人参;三七
Chi V 3 C
0
Chi V 3 P
3.7071
Es Sum D O
0
Es Sum T N
0
E Adj Equ
133.433
E Adj Mag
147.207
Hba Count
0
Hbd Count
0
Iac Total
47.9756
Jurs Rasa
1
Jurs Rncg
0.06989
Jurs Rncs
4.79444
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
542.226
Jurs Tasa
542.226
Jurs Tpsa
0
Num Atoms
17
Num Bonds
16
Num Rings
0
Shadow Xy
83.5722
Shadow Xz
68.3092
Shadow Yz
11.1809
Shadow Nu
6.90907
Tcm Name2
Cynanchum stauntonii;ROU CONG RONG;DANG SHEN;SAN QI
V Adj Equ
145.108
V Adj Mag
160
Mol2 Path
/TCM_database/9.化痰止咳平喘药(34-34)/1.温化寒痰药(8-8)/白前/Cynanchum stauntonii/structure/Heptadecane.mol2
Chi V 3 Ch
0
Dipole Mag
0
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
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17
Kappa 2 Am
16
Kappa 3 Am
16
Num Hdonors
0
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
4.584
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-542.226
Jurs Dpsa 3
30.711
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.93468
Jurs Fnsa 3
-0.05664
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
542.226
Jurs Pnsa 2
-506.805
Jurs Pnsa 3
-30.7111
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
294.009
Jurs Wnsa 2
-274.803
Jurs Wnsa 3
-16.6523
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Cynanchum stauntonii;DesertIiving Cistanche;Pilose Asiabell ;Houttuynia cordata;Sanchi
Level1 Name
9.化痰止咳平喘药(34-34)
Level2 Name
1.温化寒痰药(8-8)
Admet Psa 2 D
0
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
21.915
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
0
Num H Donors
0
Admet Alog P98
8.127
Admet Ext Ppb
0.998383
Drug Likeness
0.29
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
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
0
Num Fragments
1
Num Hydrogens
36
Num Ring Bonds
0
Organic Count
17
Rad Of Gyration
5.97984
Shadow Xyfrac
0.79439
Shadow Xzfrac
0.85499
Shadow Yzfrac
0.73429
Strain Energy
0
Es Count Ss Ch2
15
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
240.282
Molecular Sasa
559.722
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
23.4946
Shadow Ylength
4.47769
Shadow Zlength
3.40054
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
cold-phlegm resolving and warming medicinal
Admet Bbb Level
4
Isomeric Smiles
CCCCCCCCCCCCCCCCC
Molecular Savol
469.723
Molecule Weight
240.53
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
0.915642
Admet Solubility
-6.662
Canonical Smiles
CCCCCCCCCCCCCCCCC
Herb Alias Names
HEPTADECANEn-Heptadecane629-78-7EINECS 211-108-4Normal-heptadecaneNSC 172782BRN 1738898DTXSID7047061CHEBI:16148
Minimized Energy
-1.5
Molecular Weight
240.280
Molecular Volume
252.1
Molecular Weight
240.468
Molecule Formula
C17H36
Num Macro Chains
0
Molecular Formula
C17H36
Molecular Formula
C17H36
Molecular Formula
C17H36
Num Rotatable Bonds
14
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
17
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
14
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-8.258
Admet Ext Hepatotoxic
-7.52452
Admet Unknown Alog P98
0
Molecular Surface Area
322.2
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
1
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
0
Molecular Polar Surface Area
0
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0
Admet Ext Ppb Applicability#Md
10.3729
Fda Maximum Daily Dose (Fdamdd)
0.031
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.3756
Admet Ext Ppb Applicability#Mdpvalue
0.788228
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
6.86969
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000001
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.997509
Quantitative Estimate Of Drug Likeness（Qed）
0.290