ITCMDBv1
IngredientID 6219

4-methylnonane

C10H22

Back to Browse

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: 1Links: 7
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
6219
Core Entity Id
10094
Source Entity Count
1
Preferred Name
4-methylnonane
Name En
Pubchem Id
28455
Smiles Canonical
CCCCC[C@H](C)CCC
Molecular Formula
C10H22
Molecular Weight
142.2860
Inchikey
IALRSQMWHFKJJA-SNVBAGLBSA-N
Inchi
InChI=1S/C10H22/c1-4-6-7-9-10(3)8-5-2/h10H,4-9H2,1-3H3
Isomeric Smiles
CCCCCC(C)CCC
Cas Id
Ob Score
18.5720
Mol Logp
4.0029
Num H Donors
0
Num H Acceptors
0
Num Rotatable Bonds
6
Drug Likeness
0.4920
Polar Surface Area
0.0000
Molecular Volume
156.0600
Alogp
4.7290

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
4-Methylnonane
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
4-Methylnonane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-Methylnonane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4-Methylnonane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4-methyl-nonane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-methylnonane
Role
preferred
Source
HERB_v2
Preferred
Yes
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
Name
17301-94-9
Role
alias
Source
HERB_v2
Preferred
No
Name
17301-94-9
Role
alias
Source
SymMap_v2
Preferred
No
Name
17301-94-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-METHYLNONANE
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-METHYLNONANE, 99%
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-Methylnonane, (DL)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-Methylnonane, (DL)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Methylnonane, (DL)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Methylnonane, >=98.0%
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Methylnonane, >=98.0%
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Methylnonane, >=98.0%
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-Methylnonane,99%
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Methylnonane,99%
Role
alias
Source
HERB_v2
Preferred
No
Name
4-n-Methylnonane
Role
alias
Source
HERB_v2
Preferred
No
Name
4-n-Methylnonane
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-n-Methylnonane
Role
alias
Source
itcmdb_public
Preferred
No
Name
8K42DY4JFB
Role
alias
Source
itcmdb_public
Preferred
No
Name
8K42DY4JFB
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L1FDA
Role
alias
Source
SymMap_v2
Preferred
No
Name
ACMC-209e5n
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS024319141
Role
alias
Source
SymMap_v2
Preferred
No
Name
ANW-22617
Role
alias
Source
SymMap_v2
Preferred
No
Name
C-02178
Role
alias
Source
SymMap_v2
Preferred
No
Name
CC-19941
Role
alias
Source
SymMap_v2
Preferred
No
Name
CTK0I1661
Role
alias
Source
SymMap_v2
Preferred
No
Name
DB-043919
Role
alias
Source
SymMap_v2
Preferred
No
Name
EINECS 241-329-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 241-329-1
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 241-329-1
Role
alias
Source
SymMap_v2
Preferred
No
Name
FCH1115722
Role
alias
Source
SymMap_v2
Preferred
No
Name
FT-0637525
Role
alias
Source
SymMap_v2
Preferred
No
Name
I14-56501
Role
alias
Source
SymMap_v2
Preferred
No
Name
IALRSQMWHFKJJA-UHFFFAOYSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
InChI=1/C10H22/c1-4-6-7-9-10(3)8-5-2/h10H,4-9H2,1-3H
Role
alias
Source
SymMap_v2
Preferred
No
Name
J-010868
Role
alias
Source
SymMap_v2
Preferred
No
Name
LMFA11000618
Role
alias
Source
SymMap_v2
Preferred
No
Name
M0283
Role
alias
Source
SymMap_v2
Preferred
No
Name
MCULE-5749911992
Role
alias
Source
SymMap_v2
Preferred
No
Name
MFCD00027289
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00027289
Role
alias
Source
SymMap_v2
Preferred
No
Name
MFCD00027289
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nonane, 4-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nonane, 4-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Nonane, 4-methyl-
Role
alias
Source
SymMap_v2
Preferred
No
Name
TC-111362
Role
alias
Source
SymMap_v2
Preferred
No
Name
n-C3H7CH(CH3)(CH2)4CH3
Role
alias
Source
SymMap_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

4-methyl-nonane山楂SHAN ZHAChinese Hawthorn17301-94-94-METHYLNONANE, 99%4-Methylnonane, (DL)-4-Methylnonane, >=98.0%4-Methylnonane,99%4-n-Methylnonane8K42DY4JFBAC1L1FDAACMC-209e5nAKOS024319141ANW-22617C-02178CC-19941CTK0I1661DB-043919EINECS 241-329-1FCH1115722FT-0637525I14-56501IALRSQMWHFKJJA-UHFFFAOYSA-NInChI=1/C10H22/c1-4-6-7-9-10(3)8-5-2/h10H,4-9H2,1-3HJ-010868LMFA11000618M0283MCULE-5749911992MFCD00027289Nonane, 4-methyl-TC-111362n-C3H7CH(CH3)(CH2)4CH3

Cross References

Trusted external identifiers retained for this final record.

Cas
17301-94-9
Herb
HBIN010706HBIN010707
Npass
NPC279201
Tcmid
14614
Tcmsp
MOL009824
Sym Map
SMIT10907SMIT16683
Pub Chem
2845570702301
Tcmbank
TCMBANKIN052583TCMBANKIN060851
Etcm Ingredient
4-Methylnonane4-methyl-Nonane
Itcmdb Generated
ITX-INGREDIENT-571773FE4E8AITX-INGREDIENT-609660B6692FITX-INGREDIENT-64B213B5A994ITX-INGREDIENT-EE6338703CDD

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.52192
Jx
2.96801
Jy
2.96801
Bic
0.79557
Cic
0.79999
Phi
7.11111
Sic
0.75917
Log D
4.729
Sc 0
10
Sc 1
9
Sc 2
9
Type
Other ingredients
Alog P
4.729
Chi 0
7.81999
Chi 1
4.80806
Chi 2
3.38962
In Ch I
InChI=1S/C10H22/c1-4-6-7-9-10(3)8-5-2/h10H,4-9H2,1-3H3InChI=1S/C10H22/c1-4-6-7-9-10(3)8-5-2/h10H,4-9H2,1-3H3/t10-/m1/s1
Mol Wt
142.286
Pmi X
26.6637
Energy
-1.11
Sc 3 C
1
Sc 3 P
8
Smiles
C([H])([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H]CCCCCC(C)CCC
Zagreb
36
Chi 3 C
0.28867
Chi 3 P
2.08195
Chi V 0
7.81999
Chi V 1
4.80806
Chi V 2
3.38962
Kappa 1
10
Kappa 2
7.11111
Kappa 3
7
Mol Log P
4.002900000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
47.759
Chi 3 Ch
0
Dipole X
-0.00001
Dipole Y
0
Dipole Z
0
Iac Mean
0.89603
In Ch Ikey
IALRSQMWHFKJJA-SNVBAGLBSA-NIALRSQMWHFKJJA-UHFFFAOYSA-N
Is Chiral
0
Ob Score
18.57218.5720566618.572057
Suppress
0
Tcm Name
山楂
Admet Bbb
1.308
Chi V 3 C
0.28867
Chi V 3 P
2.08195
Es Sum D O
0
Es Sum T N
0
E Adj Equ
61.9006
E Adj Mag
75.0586
Hba Count
0
Hbd Count
0
Iac Total
28.6732
Jurs Rasa
1
Jurs Rncg
0.1173
Jurs Rncs
8.07457
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
353.836
Jurs Tasa
353.836
Jurs Tpsa
0
Num Atoms
10
Num Bonds
9
Num Rings
0
Shadow Xy
49.2611
Shadow Xz
37.4005
Shadow Yz
22.5446
Shadow Nu
2.98821
Tcm Name2
SHAN ZHA
V Adj Equ
68.0077
V Adj Mag
75.0586
Mol2 Path
/TCM_database/2003_3d_all/5781.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
10
Kappa 2 Am
7.11111
Kappa 3 Am
7
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
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
6.916
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-353.836
Jurs Dpsa 3
20.9777
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.55686
Jurs Fnsa 3
-0.05929
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
353.836
Jurs Pnsa 2
-197.036
Jurs Pnsa 3
-20.9778
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
125.2
Jurs Wnsa 2
-69.7185
Jurs Wnsa 3
-7.42269
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
8.447
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.968
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
4.729
Admet Ext Ppb
1.63136
Drug Likeness
0.492
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
3
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
22
Num Ring Bonds
0
Organic Count
10
Rad Of Gyration
2.89397
Shadow Xyfrac
0.54649
Shadow Xzfrac
0.78583
Shadow Yzfrac
0.74736
Strain Energy
0.01
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
142.172
Molecular Sasa
376.57
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.9256
Shadow Ylength
7.55859
Shadow Zlength
3.99086
Admet Bbb Level
0
Isomeric Smiles
CCCCCC(C)CCCCCCCC[C@H](C)CCC
Molecular Savol
317.678
Molecule Weight
142.32
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.571337
Admet Solubility
-4.2
Canonical Smiles
CCCCCC(C)CCC
Herb Alias Names
17301-94-9Nonane, 4-methyl-4-n-MethylnonaneEINECS 241-329-1MFCD000272894-Methylnonane,99%4-Methylnonane, (DL)-8K42DY4JFB4-Methylnonane, >=98.0%
Minimized Energy
-1.12
Molecular Weight
142.170
Molecular Volume
156.06
Molecular Weight
142.28 g/mol142.282
Num Macro Chains
0
Molecular Formula
C10H22
Molecular Formula
C10H22
Molecular Formula
C10H22
Num Rotatable Bonds
6
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
10
Num Explicit Bonds
9
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
6
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.902
Admet Ext Hepatotoxic
-5.24677
Admet Unknown Alog P98
0
Molecular Surface Area
202.16
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
0
Molecular Polar Surface Area
0
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0
Admet Ext Ppb Applicability#Md
8.52068
Fda Maximum Daily Dose (Fdamdd)
0.0220.059
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.7639
Admet Ext Ppb Applicability#Mdpvalue
0.999694
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
5.28796
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00053
Admet Ext Hepatotoxic Applicability#Mdpvalue
1
Quantitative Estimate Of Drug Likeness（Qed）
0.492