Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 2Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14116
- Core Entity Id
- 18859
- Source Entity Count
- 1
- Preferred Name
- Cetene
- Name En
- Pubchem Id
- 12395
- Smiles Canonical
- CCCCCCCCCCCCCCC=C
- Molecular Formula
- C16H32
- Molecular Weight
- 224.4320
- Inchikey
- GQEZCXVZFLOKMC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H32/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3H,1,4-16H2,2H3
- Isomeric Smiles
- CCCCCCCCCCCCCCC=C
- Cas Id
- 26952-14-7
- Ob Score
- 5.3380
- Mol Logp
- 6.2636
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.2560
- Polar Surface Area
- 0.0000
- Molecular Volume
- 233.5800
- Alogp
- 7.2800
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cetene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cetene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cetene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cetene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-Cetene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Cetene
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Hexadecene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Hexadecene
Role
alias
Source
HERB_v2
Preferred
No
Name
1-n-Hexadecene
Role
alias
Source
HERB_v2
Preferred
No
Name
1-n-Hexadecene
Role
alias
Source
itcmdb_public
Preferred
No
Name
629-73-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
629-73-2
Role
alias
Source
HERB_v2
Preferred
No
Name
Cetylene
Role
alias
Source
HERB_v2
Preferred
No
Name
Cetylene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexadec-1-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexadec-1-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexadecene
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexadecene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexadecylene-1
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexadecylene-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Hexadecene
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Hexadecene
Role
alias
Source
itcmdb_public
Preferred
No
Name
鱼腥草; 茵陈
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Artemisia capillaries
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Houttuynia cordata; Virgate wormwood herb
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
cetene
Role
alias
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal; dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30); 3.利水退黄药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal; water-draining and anti-icteric medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
1-hexadecene;Cetene;hexadecylene-1
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
1-Cetene1-Hexadecene1-n-Hexadecene629-73-2CetyleneHexadec-1-eneHexadeceneHexadecylene-1alpha-Hexadecene鱼腥草; 茵陈Artemisia capillariesHouttuynia cordata; Virgate wormwood herb2.清热药(64-64)heat-clearing medicinal; dampness-resolving medicinal3.清热解毒药(30-30); 3.利水退黄药(5-5)heat-clearing and detoxicating medicinal; water-draining and anti-icteric medicinal1-hexadecene;Cetene;hexadecylene-1
Cross References
Trusted external identifiers retained for this final record.
Cas
26952-14-7
Herb
HBIN020168HBIN029291
Npass
NPC179103
Tcmid
34780373409492
Tcmsp
MOL002699
Sym Map
SMIT04893SMIT15746
Tcm Id
3744
Pub Chem
12395
Tcmbank
TCMBANKIN055441TCMBANKIN061054
Etcm Ingredient
Cetene
Itcmdb Generated
ITX-INGREDIENT-832889F00F3EITX-INGREDIENT-307769C50B06
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.62164
Jx
2.85087
Jy
2.85087
Bic
0.40541
Cic
2.37835
Phi
14.5005
Sic
0.40541
Log D
7.28
Sc 0
16
Sc 1
15
Sc 2
14
Type
Other ingredients
Alog P
7.28
Chi 0
11.8995
Chi 1
7.91421
Chi 2
5.24264
In Ch I
InChI=1S/C16H32/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3H,1,4-16H2,2H3
Mol Wt
224.4319999999999
Pmi X
6.16717
Cas Id
26952-14-7
Energy
-1.36
Sc 3 C
0
Sc 3 P
13
Smiles
C([H])([H])=C([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
58
37 Flag
37
Chi 3 C
0
Chi 3 P
3.4571
Chi V 0
11.4768
Chi V 1
7.5236
Chi V 2
4.96643
C Count
16
Kappa 1
16
Kappa 2
15
Kappa 3
15.0769
Mol Log P
6.263600000000006
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
75.462
Chi 3 Ch
0
Dipole X
0
Dipole Y
-0.00001
Dipole Z
-0.00001
Iac Mean
0.91829
In Ch Ikey
GQEZCXVZFLOKMC-UHFFFAOYSA-N
Is Chiral
0
Ob Score
5.3385.338042166
Suppress
0
Tcm Name
鱼腥草; 茵陈
Chi V 3 C
0
Chi V 3 P
3.2618
Es Sum D O
0
Es Sum T N
0
E Adj Equ
121.951
E Adj Mag
134.606
Hba Count
0
Hbd Count
0
Iac Total
44.0782
Jurs Rasa
1
Jurs Rncg
0.1103
Jurs Rncs
7.45982
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
511.069
Jurs Tasa
511.069
Jurs Tpsa
0
Num Atoms
16
Num Bonds
15
Num Rings
0
Shadow Xy
78.308
Shadow Xz
64.3818
Shadow Yz
11.1928
Shadow Nu
6.51873
Tcm Name2
Artemisia capillaries
V Adj Equ
133.433
V Adj Mag
147.207
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/鱼腥草/structure/1-hexadecene.mol2; /TCM_database/4.利水渗湿药(27-27)/3.利水退黄药(5-5)/茵陈/Artemisia capillaries/structure/cetene.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
15.74
Kappa 2 Am
14.74
Kappa 3 Am
14.8185
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
3.749
Es Sum Dds N
0
Es Sum Ds Ch
2.037
Es Sum Dss C
0
Es Sum S Ch3
2.284
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-511.069
Jurs Dpsa 3
31.9899
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.93354
Jurs Fnsa 3
-0.0626
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
511.069
Jurs Pnsa 2
-477.101
Jurs Pnsa 3
-31.9899
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
261.192
Jurs Wnsa 2
-243.832
Jurs Wnsa 3
-16.3491
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Houttuynia cordata; Virgate wormwood herb
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30); 3.利水退黄药(5-5)
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
18.428
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
7.28
Admet Ext Ppb
1.0033
Drug Likeness
0.256
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
1
Es Count Dds N
0
Es Count Ds Ch
1
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
0
Num Fragments
1
Num Hydrogens
32
Num Ring Bonds
0
Organic Count
16
Rad Of Gyration
5.68508
Shadow Xyfrac
0.78809
Shadow Xzfrac
0.85385
Shadow Yzfrac
0.73429
Strain Energy
0
Es Count Ss Ch2
13
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
224.25
Molecular Sasa
527.513
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
22.1703
Shadow Ylength
4.48185
Shadow Zlength
3.401
Level1 Name En
heat-clearing medicinal; dampness-resolving medicinal
Level2 Name En
heat-clearing and detoxicating medicinal; water-draining and anti-icteric medicinal
Admet Bbb Level
4
Isomeric Smiles
CCCCCCCCCCCCCCC=C
Molecular Savol
445.917
Molecule Weight
224.48
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
1.61445
Admet Solubility
-5.995
Canonical Smiles
CCCCCCCCCCCCCCC=C
Herb Alias Names
1-Hexadecene629-73-2Hexadec-1-ene1-CeteneHexadecylene-1CetyleneHexadecene1-n-Hexadecenealpha-Hexadecene
Minimized Energy
-1.36
Molecular Weight
224.250
Molecular Volume
233.58
Molecular Weight
224.425
Num Macro Chains
0
Molecular Formula
C16H32
Molecular Formula
C16H32
Molecular Formula
C16H32
Num Rotatable Bonds
13
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
16
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
13
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-7.444
Admet Ext Hepatotoxic
-15.579
Admet Unknown Alog P98
0
Molecular Surface Area
298.69
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
2
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
10.0082
Fda Maximum Daily Dose (Fdamdd)
0.037
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.1248
Admet Ext Ppb Applicability#Mdpvalue
0.902702
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
8.50927
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000226
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.700614
Quantitative Estimate Of Drug Likeness（Qed）
0.256