ITCMDBv1
IngredientID 4369

3-ethyl-4-methyl-1-pentanol

C8H18O

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
4369
Core Entity Id
8045
Source Entity Count
1
Preferred Name
3-ethyl-4-methyl-1-pentanol
Name En
Pubchem Id
549664
Smiles Canonical
CCC(CCO)C(C)C
Molecular Formula
C8H18O
Molecular Weight
130.2310
Inchikey
RWIFVESHBHTZEM-UHFFFAOYSA-N
Inchi
InChI=1S/C8H18O/c1-4-8(5-6-9)7(2)3/h7-9H,4-6H2,1-3H3
Isomeric Smiles
CCC(CCO)C(C)C
Cas Id
Ob Score
Mol Logp
2.0510
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
4
Drug Likeness
0.6170
Polar Surface Area
20.2300
Molecular Volume
137.8800
Alogp
2.3860

Names

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

Name
3-Ethyl-4-Methyl-1-Pentanol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-Ethyl-4-Methyl-1-Pentanol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-ethyl-4-methyl-1-pentanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-ethyl-4-methyl-1-pentanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-ethyl-4-methyl-1-pentanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-Pentanol, 3-ethyl-4-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Pentanol, 3-ethyl-4-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Isopropyl-1-pentanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Isopropyl-1-pentanol
Role
alias
Source
HERB_v2
Preferred
No
Name
3-ethyl-4-methylpentan-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
3-ethyl-4-methylpentan-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-ethyl-4-methylpentanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-ethyl-4-methylpentanol
Role
alias
Source
HERB_v2
Preferred
No
Name
38514-13-5
Role
alias
Source
HERB_v2
Preferred
No
Name
38514-13-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
G66221
Role
alias
Source
HERB_v2
Preferred
No
Name
G66221
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD30247932
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD30247932
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL4400624
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL4400624
Role
alias
Source
itcmdb_public
Preferred
No
Name
SY310603
Role
alias
Source
HERB_v2
Preferred
No
Name
SY310603
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)- 3- ethyl- 4- methylpentanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(S)-3-Ethyl-4-methylpentanol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(s)-3-ethyl-4-methylpentanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(S)-3-Ethyl-4-methylpentan-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Pentanol, 3-ethyl-4-methyl-, (3S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
100431-87-6
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Ethyl-4-methyl-1-pentanol #
Role
alias
Source
HERB_v2
Preferred
No
Name
RWIFVESHBHTZEM-QMMMGPOBSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL26436662
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Ethyl-4-methylpentanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
川芎; 白前
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Cynanchum stauntonii
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CHUAN XIONG; BAI QIAN
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
9.化痰止咳平喘药(34-34); 8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal; blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.温化寒痰药(8-8); 1.活血止痛药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
cold-phlegm resolving and warming medicinal; blood-activating analgesic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

1-Pentanol, 3-ethyl-4-methyl-3-Isopropyl-1-pentanol3-ethyl-4-methylpentan-1-ol3-ethyl-4-methylpentanol38514-13-5G66221MFCD30247932SCHEMBL4400624SY310603(S)- 3- ethyl- 4- methylpentanol(S)-3-Ethyl-4-methylpentanol(S)-3-Ethyl-4-methylpentan-1-ol1-Pentanol, 3-ethyl-4-methyl-, (3S)-100431-87-63-Ethyl-4-methyl-1-pentanol #RWIFVESHBHTZEM-QMMMGPOBSA-NSCHEMBL26436662川芎; 白前Cynanchum stauntoniiCHUAN XIONG; BAI QIAN9.化痰止咳平喘药(34-34); 8.活血化瘀药(33-33)cough-suppressing and panting-calming medicinal; blood-activating and stasis-resolving medicinal1.温化寒痰药(8-8); 1.活血止痛药(7-7)cold-phlegm resolving and warming medicinal; blood-activating analgesic medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN008523HBIN042703
Npass
NPC174353NPC217919
Tcmid
3332234872
Sym Map
SMIT21127
Pub Chem
54966459911029
Tcmbank
TCMBANKIN007686TCMBANKIN007232TCMBANKIN057814
Etcm Ingredient
(S)-3-Ethyl-4-methylpentanol
Itcmdb Generated
ITX-INGREDIENT-D419804AB276ITX-INGREDIENT-2E40BEC65717ITX-INGREDIENT-78A30E47EC62

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.72548
Jx
3.37142
Jy
3.42269
Bic
0.90849
Cic
0.44444
Phi
4.78168
Sic
0.85979
Log D
2.386
Sc 0
9
Sc 1
8
Sc 2
9
Type
Other ingredients
Alog P
2.386
Chi 0
7.27602
Chi 1
4.21874
Chi 2
3.20102
In Ch I
InChI=1S/C8H18O/c1-4-8(5-6-9)7(2)3/h7-9H,4-6H2,1-3H3
Mol Wt
130.231
Pmi X
34.667
Energy
11.9
Sc 3 C
2
Sc 3 P
9
Smiles
CCC(CCO)C(C)C
Zagreb
34
37 Flag
37
Chi 3 C
0.5
Chi 3 P
2.12665
Chi V 0
6.72323
Chi V 1
3.82786
Chi V 2
2.92462
C Count
8
Kappa 1
9
Kappa 2
4.8395
Kappa 3
3.55555
Mol Log P
2.051
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
40.433
Chi 3 Ch
0
Dipole X
0.39738
Dipole Y
0.03382
Dipole Z
-0.16413
Iac Mean
1.08604
In Ch Ikey
RWIFVESHBHTZEM-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
川芎; 白前
Admet Bbb
0.254
Chi V 3 C
0.5
Chi V 3 P
1.96707
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
1
Iac Total
29.3233
Jurs Rasa
0.82545
Jurs Rncg
0.53014
Jurs Rncs
28.4015
Jurs Rpcg
1
Jurs Rpcs
27.534
Jurs Rpsa
0.17454
Jurs Sasa
306.934
Jurs Tasa
253.361
Jurs Tpsa
53.5731
Num Atoms
9
Num Bonds
8
Num Rings
0
Shadow Xy
44.2126
Shadow Xz
28.7122
Shadow Yz
21.4915
Shadow Nu
2.30911
Tcm Name2
Cynanchum stauntonii
V Adj Equ
58.0739
V Adj Mag
64
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/3-Ethyl-4-methylpentanol.mol2; /TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/川芎/structure/(S)-3-Ethyl-4-methylpentanol.mol2
Chi V 3 Ch
0
Dipole Mag
0.43127
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
8.616
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.96
Kappa 2 Am
4.80303
Kappa 3 Am
3.522
Num Hdonors
1
Num Chains
3
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
6.605
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-251.866
Jurs Dpsa 3
35.2042
Jurs Fnsa 1
0.91029
Jurs Fnsa 2
-0.68033
Jurs Fnsa 3
-0.1108
Jurs Fpsa 1
0.0897
Jurs Fpsa 2
0.00389
Jurs Fpsa 3
0.00389
Jurs Pnsa 1
279.4
Jurs Pnsa 2
-208.816
Jurs Pnsa 3
-34.0078
Jurs Ppsa 1
27.534
Jurs Ppsa 3
1.19638
Jurs Wnsa 1
85.7574
Jurs Wnsa 2
-64.0927
Jurs Wnsa 3
-10.4382
Jurs Wpsa 1
8.45111
Jurs Wpsa 3
0.36721
Num Pi Bonds
0
Tcm Name En
CHUAN XIONG; BAI QIAN
Level1 Name
9.化痰止咳平喘药(34-34); 8.活血化瘀药(33-33)
Level2 Name
1.温化寒痰药(8-8); 1.活血止痛药(7-7)
Admet Psa 2 D
20.815
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
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.503
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.441
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
2.386
Admet Ext Ppb
-1.14392
Drug Likeness
0.617
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
1
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
0
Organic Count
9
Rad Of Gyration
1.97775
Shadow Xyfrac
0.64814
Shadow Xzfrac
0.72718
Shadow Yzfrac
0.72751
Strain Energy
1.97
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
130.136
Molecular Sasa
332.237
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.54849
Shadow Ylength
7.14393
Shadow Zlength
4.13512
Level1 Name En
cough-suppressing and panting-calming medicinal; blood-activating and stasis-resolving medicinal
Level2 Name En
cold-phlegm resolving and warming medicinal; blood-activating analgesic medicinal
Admet Bbb Level
1
Isomeric Smiles
CCC(CCO)C(C)C
Molecular Savol
281.923
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.3292
Admet Solubility
-1.702
Canonical Smiles
CCC(CCO)C(C)C
Herb Alias Names
3-ethyl-4-methylpentan-1-ol1-Pentanol, 3-ethyl-4-methyl-3-Isopropyl-1-pentanol38514-13-53-ethyl-4-methylpentanolSCHEMBL4400624MFCD30247932SY310603G66221
Minimized Energy
9.93
Molecular Weight
130.140
Molecular Volume
137.88
Molecular Weight
130.23 g/mol
Num Macro Chains
0
Molecular Formula
C8H18O
Molecular Formula
C8H18O
Molecular Formula
C8H18O
Num Rotatable Bonds
4
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
4
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.824
Admet Ext Hepatotoxic
-4.66715
Admet Unknown Alog P98
0
Molecular Surface Area
179.05
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
20.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.156
Admet Ext Ppb Applicability#Md
7.48828
Fda Maximum Daily Dose (Fdamdd)
0.020
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.3969
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.112
Admet Ext Hepatotoxic Applicability#Md
5.63955
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.063431
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999999
Quantitative Estimate Of Drug Likeness（Qed）
0.617