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: 7Ingredient: 1Target: 3Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18275
- Core Entity Id
- 23490
- Source Entity Count
- 1
- Preferred Name
- Ethylcyclohexane
- Name En
- Pubchem Id
- 15504
- Smiles Canonical
- CCC1CCCCC1
- Molecular Formula
- C8H16
- Molecular Weight
- 112.2160
- Inchikey
- IIEWJVIFRVWJOD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3
- Isomeric Smiles
- CCC1CCCCC1
- Cas Id
- 1678-91-7
- Ob Score
- 54.1250
- Mol Logp
- 2.9767
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4890
- Polar Surface Area
- 0.0000
- Molecular Volume
- 115.9300
- Alogp
- 3.4450
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ethylcyclohexane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ethylcyclohexane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ethylcyclohexane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ethylcyclohexane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ethylcyclohexane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1678-91-7
Role
alias
Source
HERB_v2
Preferred
No
Name
1678-91-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
1678-91-7
Role
alias
Source
TCMBank
Preferred
No
Name
567IJI1215
Role
alias
Source
TCMBank
Preferred
No
Name
8567AA
Role
alias
Source
TCMBank
Preferred
No
Name
A810916
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L2616
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-1C1QU
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-15348
Role
alias
Source
itcmdb_public
Preferred
No
Name
AI3-15348
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-15348
Role
alias
Source
HERB_v2
Preferred
No
Name
AJ-28747
Role
alias
Source
TCMBank
Preferred
No
Name
AK114241
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015906531
Role
alias
Source
TCMBank
Preferred
No
Name
AN-49676
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-1678-91-7
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1882821
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-26661
Role
alias
Source
TCMBank
Preferred
No
Name
Cyclohexane, ethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclohexane, ethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclohexane, ethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_CID_30334
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_51779
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID1051779
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID1051779
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID1051779
Role
alias
Source
TCMBank
Preferred
No
Name
E0073
Role
alias
Source
TCMBank
Preferred
No
Name
E19154_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 216-835-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 216-835-0
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 216-835-0
Role
alias
Source
HERB_v2
Preferred
No
Name
ETHYLCYCLOHEXANE
Role
alias
Source
TCMBank
Preferred
No
Name
Ethylcyclohexane, >=99%
Role
alias
Source
TCMBank
Preferred
No
Name
FCH1116711
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0626176
Role
alias
Source
TCMBank
Preferred
No
Name
I14-21466
Role
alias
Source
TCMBank
Preferred
No
Name
I14-6754
Role
alias
Source
TCMBank
Preferred
No
Name
IIEWJVIFRVWJOD-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H
Role
alias
Source
TCMBank
Preferred
No
Name
J-010406
Role
alias
Source
TCMBank
Preferred
No
Name
J-521341
Role
alias
Source
TCMBank
Preferred
No
Name
Jsp003393
Role
alias
Source
TCMBank
Preferred
No
Name
KB-51542
Role
alias
Source
TCMBank
Preferred
No
Name
LMFA11000659
Role
alias
Source
TCMBank
Preferred
No
Name
LS-56823
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-9302115958
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00001523
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-003-933-653
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00166032-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00357050-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 8880
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 8880
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-8880
Role
alias
Source
TCMBank
Preferred
No
Name
QSPL 100
Role
alias
Source
TCMBank
Preferred
No
Name
RL02152
Role
alias
Source
TCMBank
Preferred
No
Name
RTR-007279
Role
alias
Source
TCMBank
Preferred
No
Name
SBB061162
Role
alias
Source
TCMBank
Preferred
No
Name
ST24030704
Role
alias
Source
TCMBank
Preferred
No
Name
ST51047216
Role
alias
Source
TCMBank
Preferred
No
Name
SWACLEAN ECH
Role
alias
Source
HERB_v2
Preferred
No
Name
SWACLEAN ECH
Role
alias
Source
itcmdb_public
Preferred
No
Name
TR-007279
Role
alias
Source
TCMBank
Preferred
No
Name
TRA0083601
Role
alias
Source
TCMBank
Preferred
No
Name
TRA0085673
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_303745
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-567IJI1215
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-567IJI1215
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-567IJI1215
Role
alias
Source
itcmdb_public
Preferred
No
Name
WLN: L6TJ A2
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1648302
Role
alias
Source
TCMBank
Preferred
No
Name
cyclohexylethane
Role
alias
Source
HERB_v2
Preferred
No
Name
cyclohexylethane
Role
alias
Source
TCMBank
Preferred
No
Name
cyclohexylethane
Role
alias
Source
itcmdb_public
Preferred
No
Name
山楂
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHAN ZHA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Hawthorn
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1678-91-7567IJI12158567AAA810916AC1L2616ACMC-1C1QUAI3-15348AJ-28747AK114241AKOS015906531AN-49676CAS-1678-91-7CHEMBL1882821CJ-26661Cyclohexane, ethyl-DSSTox_CID_30334DSSTox_GSID_51779DTXSID1051779E0073E19154_ALDRICHEINECS 216-835-0Ethylcyclohexane, >=99%FCH1116711FT-0626176I14-21466I14-6754IIEWJVIFRVWJOD-UHFFFAOYSA-NInChI=1/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1HJ-010406J-521341Jsp003393KB-51542LMFA11000659LS-56823MCULE-9302115958MFCD00001523MolPort-003-933-653NCGC00166032-01NCGC00357050-01NSC 8880NSC-8880QSPL 100RL02152RTR-007279SBB061162ST24030704ST51047216SWACLEAN ECHTR-007279TRA0083601TRA0085673Tox21_303745UNII-567IJI1215WLN: L6TJ A2ZINC1648302cyclohexylethane山楂SHAN ZHAChinese Hawthorn
Cross References
Trusted external identifiers retained for this final record.
Cas
1678-91-7
Herb
HBIN025906
Npass
NPC14312
Tcmid
7430
Tcmsp
MOL005268
Sym Map
SMIT07051SMIT15326
Pub Chem
15504
Tcmbank
TCMBANKIN026848TCMBANKIN052581
Etcm Ingredient
Ethylcyclohexane
Itcmdb Generated
ITX-INGREDIENT-7C810D74EA96ITX-INGREDIENT-FFC4E2AAC448
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.15563
Jx
2.12501
Jy
2.12501
Bic
0.71854
Cic
0.84436
Phi
2.38194
Sic
0.71854
Log D
3.445
Sc 0
8
Sc 1
8
Sc 2
9
Alog P
3.445
Chi 0
5.81999
Chi 1
3.93185
Chi 2
2.91228
In Ch I
InChI=1S/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3
Mol Wt
112.216
Pmi X
14.8912
Cas Id
1678-91-7
Energy
-0.77
Sc 3 C
1
Sc 3 P
10
Smiles
CCC1CCCCC1
Zagreb
34
Chi 3 C
0.20412
Chi 3 P
2.30209
Chi V 0
5.81999
Chi V 1
3.93185
Chi V 2
2.91228
Kappa 1
6.125
Kappa 2
3.11111
Kappa 3
1.79999
Mol Log P
2.976700000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
36.755
Chi 3 Ch
0
Dipole X
-0.00001
Dipole Y
-0.00001
Dipole Z
0
Iac Mean
0.91829
In Ch Ikey
IIEWJVIFRVWJOD-UHFFFAOYSA-N
Is Chiral
0
Ob Score
54.12554.1252605554.125261
Suppress
1
Tcm Name
山楂
Admet Bbb
0.911
Chi V 3 C
0.20412
Chi V 3 P
2.30209
Es Sum D O
0
Es Sum T N
0
E Adj Equ
54.8575
E Adj Mag
75.0586
Hba Count
0
Hbd Count
0
Iac Total
22.0391
Jurs Rasa
1
Jurs Rncg
0.15513
Jurs Rncs
9.70458
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
270.268
Jurs Tasa
270.268
Jurs Tpsa
0
Num Atoms
8
Num Bonds
8
Num Rings
1
Shadow Xy
36.2427
Shadow Xz
26.7362
Shadow Yz
18.9724
Shadow Nu
2.15117
Tcm Name2
SHAN ZHA
V Adj Equ
51.9218
V Adj Mag
64
Mol2 Path
/TCM_database/2003_3d_all/2924.mol2
Reference
2
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
6.125
Kappa 2 Am
3.11111
Kappa 3 Am
1.79999
Num Hdonors
0
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
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
2.315
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-270.268
Jurs Dpsa 3
14.8365
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.41946
Jurs Fnsa 3
-0.0549
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
270.268
Jurs Pnsa 2
-113.366
Jurs Pnsa 3
-14.8365
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
73.0447
Jurs Wnsa 2
-30.6391
Jurs Wnsa 3
-4.00984
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Chinese Hawthorn
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
8.931
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.086
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
3.445
Admet Ext Ppb
-1.34019
Drug Likeness
0.489
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
0
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
6
Organic Count
8
Rad Of Gyration
1.20738
Shadow Xyfrac
0.67521
Shadow Xzfrac
0.76623
Shadow Yzfrac
0.76036
Strain Energy
0.02
Es Count Ss Ch2
6
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
112.125
Molecular Sasa
312.903
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.66377
Shadow Ylength
6.19538
Shadow Zlength
4.02745
Admet Bbb Level
0
Isomeric Smiles
CCC1CCCCC1
Molecular Savol
265.899
Molecule Weight
112.24
Num Atom Classes
6
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.04328
Admet Solubility
-3.552
Canonical Smiles
CCC1CCCCC1
Herb Alias Names
1678-91-7Cyclohexane, ethyl-cyclohexylethaneNSC 8880EINECS 216-835-0DTXSID1051779UNII-567IJI1215SWACLEAN ECHAI3-15348
Minimized Energy
-0.79
Molecular Weight
112.130
Molecular Volume
115.93
Molecular Weight
112.21
Molecule Formula
C8H16
Num Macro Chains
0
Molecular Formula
C8H16
Molecular Formula
C8H16
Molecular Formula
C8H16
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
8
Num Explicit Bonds
8
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
7051.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.753
Admet Ext Hepatotoxic
-5.763
Admet Unknown Alog P98
0
Molecular Surface Area
141.18
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
0
Molecular Polar Surface Area
0
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0
Admet Ext Ppb Applicability#Md
7.25725
Fda Maximum Daily Dose (Fdamdd)
0.042
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.7574
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
5.10642
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.004938
Admet Ext Hepatotoxic Applicability#Mdpvalue
1
Quantitative Estimate Of Drug Likeness（Qed）
0.489