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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4726
- Core Entity Id
- 8443
- Source Entity Count
- 1
- Preferred Name
- 3-methylnonane
- Name En
- Pubchem Id
- 22202
- Smiles Canonical
- CCCCC[C@H](C)CC
- Molecular Formula
- C10H22
- Molecular Weight
- 142.2860
- Inchikey
- PLZDDPSCZHRBOY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H22/c1-4-6-7-8-9-10(3)5-2/h10H,4-9H2,1-3H3
- Isomeric Smiles
- CCCCCCC(C)CC
- Cas Id
- Ob Score
- 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
- 146.1100
- Alogp
- 4.2720
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Methylnonane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-Methylnonane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-Methylnonane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-methylnonane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-methylnonane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
独活
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DU HUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
DoubIeteeth Pubescent AngeIica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3-Methylnonane, (DL)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methylnonane, (DL)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-methyl nonane
Role
alias
Source
HERB_v2
Preferred
No
Name
3-methyl-nonane
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-mrthylnonane
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-mrthylnonane
Role
alias
Source
HERB_v2
Preferred
No
Name
5911-04-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
5911-04-6
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70863649
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70863649
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 227-631-6
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 227-631-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00027308
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00027308
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nonane, 3-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nonane, 3-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
独活DU HUODoubIeteeth Pubescent AngeIica3-Methylnonane, (DL)-3-methyl nonane3-methyl-nonane3-mrthylnonane5911-04-6DTXSID70863649EINECS 227-631-6MFCD00027308Nonane, 3-methyl-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008957
Npass
NPC16087
Tcmid
14613
Sym Map
SMIT16682
Pub Chem
22202
Tcmbank
TCMBANKIN027280
Etcm Ingredient
3-Methylnonane
Itcmdb Generated
ITX-INGREDIENT-A5E9EC68DD38ITX-INGREDIENT-FA744327F2BE
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.72548
Jx
2.87662
Jy
2.87662
Bic
0.90849
Cic
0.44444
Phi
6.125
Sic
0.85979
Log D
4.272
Sc 0
9
Sc 1
8
Sc 2
8
Type
Other ingredients
Alog P
4.272
Chi 0
7.11288
Chi 1
4.30806
Chi 2
3.0092
In Ch I
InChI=1S/C10H22/c1-4-6-7-8-9-10(3)5-2/h10H,4-9H2,1-3H3
Mol Wt
142.286
Pmi X
22.2318
Energy
-0.88
Sc 3 C
1
Sc 3 P
7
Smiles
C([H])([H])([H])C([H])([H])[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H]
Zagreb
32
Chi 3 C
0.28867
Chi 3 P
1.9974
Chi V 0
7.11288
Chi V 1
4.30806
Chi V 2
3.0092
Kappa 1
9
Kappa 2
6.125
Kappa 3
5.87755
Mol Log P
4.002900000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
43.158
Chi 3 Ch
0
Dipole X
-1e-05
Dipole Y
-1e-05
Dipole Z
-1e-05
Iac Mean
0.89357
In Ch Ikey
PLZDDPSCZHRBOY-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
独活
Admet Bbb
1.167
Chi V 3 C
0.28867
Chi V 3 P
1.9974
Es Sum D O
0
Es Sum T N
0
E Adj Equ
51.9218
E Adj Mag
64
Hba Count
0
Hbd Count
0
Iac Total
25.9136
Jurs Rasa
1
Jurs Rncg
0.1297
Jurs Rncs
8.83416
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
327.026
Jurs Tasa
327.026
Jurs Tpsa
0
Num Atoms
9
Num Bonds
8
Num Rings
0
Shadow Xy
44.3404
Shadow Xz
34.5302
Shadow Yz
19.9808
Shadow Nu
2.82094
Tcm Name2
DU HUO
V Adj Equ
58.0739
V Adj Mag
64
Mol2 Path
/TCM_database/2003_3d_all/5780.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
9
Kappa 2 Am
6.125
Kappa 3 Am
5.87755
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
6.877
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-327.026
Jurs Dpsa 3
19.4459
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.5037
Jurs Fnsa 3
-0.05947
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
327.026
Jurs Pnsa 2
-164.72
Jurs Pnsa 3
-19.4459
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
106.946
Jurs Wnsa 2
-53.8678
Jurs Wnsa 3
-6.35932
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
DoubIeteeth Pubescent AngeIica
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
7
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.955
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
4.272
Admet Ext Ppb
0.185534
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
20
Num Ring Bonds
0
Organic Count
9
Rad Of Gyration
2.28421
Shadow Xyfrac
0.58775
Shadow Xzfrac
0.79196
Shadow Yzfrac
0.74714
Strain Energy
0
Es Count Ss Ch2
5
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
128.157
Molecular Sasa
351.79
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.0903
Shadow Ylength
6.80235
Shadow Zlength
3.93142
Admet Bbb Level
0
Isomeric Smiles
CCCCCCC(C)CC
Molecular Savol
297.166
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.949125
Admet Solubility
-3.827
Canonical Smiles
CCCCCCC(C)CC
Herb Alias Names
5911-04-6Nonane, 3-methyl-3-methyl nonane3-mrthylnonane3-methyl-nonaneMFCD000273083-Methylnonane, (DL)-DTXSID70863649EINECS 227-631-6
Minimized Energy
-0.88
Molecular Weight
128.160
Molecular Volume
146.11
Molecular Weight
128.255
Num Macro Chains
0
Molecular Formula
C9H20
Molecular Formula
C9H20
Molecular Formula
C10H22
Num Rotatable Bonds
6
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
9
Num Explicit Bonds
8
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
5
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.347
Admet Ext Hepatotoxic
-5.27529
Admet Unknown Alog P98
0
Molecular Surface Area
184.75
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
8.49188
Fda Maximum Daily Dose (Fdamdd)
0.073
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.5569
Admet Ext Ppb Applicability#Mdpvalue
0.999739
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
5.20747
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000854
Admet Ext Hepatotoxic Applicability#Mdpvalue
1
Quantitative Estimate Of Drug Likeness（Qed）
0.496