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Herb: 12Ingredient: 1Target: 8Links: 20
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2132
- Core Entity Id
- 5559
- Source Entity Count
- 1
- Preferred Name
- 2-methyl-1-butanol
- Name En
- Pubchem Id
- 2723602
- Smiles Canonical
- CC[C@H](C)CO
- Molecular Formula
- C5H12O
- Molecular Weight
- 88.1500
- Inchikey
- QPRQEDXDYOZYLA-RXMQYKEDSA-N
- Inchi
- InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3
- Isomeric Smiles
- CCC(C)CO
- Cas Id
- 137-32-6
- Ob Score
- 81.2288
- Mol Logp
- 1.0248
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5340
- Polar Surface Area
- 20.2300
- Molecular Volume
- 93.6300
- Alogp
- 1.2900
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2R)-2-Methylbutan-1-Ol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2R)-2-Methylbutan-1-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2R)-2-methylbutan-1-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S)-2-Methylbutan-1-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2S)-2-methylbutan-1-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2r)-2-methylbutan-1-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2r)-2-methylbutan-1-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2s)-2-methylbutan-1-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2s)-2-methylbutan-1-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-Methyl-1-Butanol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-Methyl-1-butanol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-methyl-1-butanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-methyl-1-butanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-methyl-1-butanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
金银花(忍冬)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIN YIN HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Honeysuckle
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-(R)-2-Methyl-1-butanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-(R)-2-Methyl-1-butanol
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-2-Methyl-1-butanol
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-2-METHYLBUTANOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-2-METHYLBUTANOL
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-2-methylbutan-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-2-methylbutan-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-(-)-2-Methyl-1-butanol
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-(-)-2-Methylbutanol
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-(-)-2-Methylbutanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-(−)-2-Methyl-1-butanol
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-(−)-2-Methylbutanol
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-2-Methyl-1-butanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-2-Methylbutan-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-2-Methylbutan-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-BUTANOL,2-METHYL MFC5 H12 O1
Role
alias
Source
TCMBank
Preferred
No
Name
1-Butanol, 2-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Butanol, 2-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Butanol, 2-methyl-, (2S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Butanol, 2-methyl-, (2S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Butanol, 2-methyl-, (S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Butanol, 2-methyl-, (S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
137-32-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
137-32-6
Role
alias
Source
HERB_v2
Preferred
No
Name
1565-80-6
Role
alias
Source
HERB_v2
Preferred
No
Name
1565-80-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
1O91KQ00JS
Role
alias
Source
HERB_v2
Preferred
No
Name
1O91KQ00JS
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methyl-1-butanol (+)-form [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methyl-1-butanol (+)-form [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methyl-1-butanol, (+)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methyl-n-butanol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methyl-n-butanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methylbutan-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methylbutan-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methylbutanol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methylbutanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methylbutyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methylbutyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2R-Methylbutan-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2R-Methylbutan-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
616-16-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
616-16-0
Role
alias
Source
HERB_v2
Preferred
No
Name
65979_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
65980_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
A83407_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
Active amyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Active amyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
DL-2-Methyl-1-butanol
Role
alias
Source
HERB_v2
Preferred
No
Name
DL-2-Methyl-1-butanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H
Role
alias
Source
TCMBank
Preferred
No
Name
Prim. active amyl alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC01586738
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC02040993
Role
alias
Source
TCMBank
Preferred
No
Name
sec-Butylcarbinol
Role
alias
Source
HERB_v2
Preferred
No
Name
sec-Butylcarbinol
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R)-2-Methylbutan-1-Ol(2S)-2-Methylbutan-1-Ol金银花(忍冬)JIN YIN HUAJapanese Honeysuckle(+)-(R)-2-Methyl-1-butanol(+)-2-Methyl-1-butanol(R)-2-METHYLBUTANOL(R)-2-methylbutan-1-ol(S)-(-)-2-Methyl-1-butanol(S)-(-)-2-Methylbutanol(S)-(−)-2-Methyl-1-butanol(S)-(−)-2-Methylbutanol(S)-2-Methyl-1-butanol(S)-2-Methylbutan-1-ol1-BUTANOL,2-METHYL MFC5 H12 O11-Butanol, 2-methyl-1-Butanol, 2-methyl-, (2S)-1-Butanol, 2-methyl-, (S)-137-32-61565-80-61O91KQ00JS2-Methyl-1-butanol (+)-form [MI]2-Methyl-1-butanol, (+)-2-Methyl-n-butanol2-Methylbutan-1-ol2-Methylbutanol2-Methylbutyl alcohol2R-Methylbutan-1-ol616-16-065979_FLUKA65980_FLUKAA83407_ALDRICHActive amyl alcoholDL-2-Methyl-1-butanolInChI=1/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2HPrim. active amyl alcoholZINC01586738ZINC02040993sec-Butylcarbinol
Cross References
Trusted external identifiers retained for this final record.
Cas
137-32-6
Herb
HBIN005946HBIN006031HBIN006380HBIN006599
Npass
NPC11368NPC23071NPC79482
Tcmid
141552482937587
Tcmsp
MOL000777MOL009813
Sym Map
SMIT02307SMIT02481SMIT03303SMIT10896
Tcm Id
213348583
Pub Chem
27236026375728723
Tcmbank
TCMBANKIN005050TCMBANKIN008405TCMBANKIN053419TCMBANKIN060669
Etcm Ingredient
2-Methyl-1-butanol
Itcmdb Generated
ITX-INGREDIENT-8F04BFF708FDITX-INGREDIENT-C976132D01BB
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.91829
Jx
2.69776
Jy
2.77258
Bic
0.82616
Cic
0.66666
Phi
3.14053
Sic
0.74209
Log D
1.29
Sc 0
6
Sc 1
5
Sc 2
5
Type
Other ingredients
Alog P
1.29
Chi 0
4.99156
Chi 1
2.80806
Chi 2
1.92166
In Ch I
InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3/t5-/m0/s1InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3/t5-/m1/s1
Mol Wt
88.14999999999999
Pmi X
12.5745
Cas Id
137-32-6
Energy
0.19
Sc 3 C
1
Sc 3 P
4
Smiles
C([H])([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])O[H]CCC(C)CO
Zagreb
20
Chi 3 C
0.28867
Chi 3 P
1.39384
Chi V 0
4.43877
Chi V 1
2.41718
Chi V 2
1.69599
Kappa 1
6
Kappa 2
3.2
Kappa 3
3
Mol Log P
1.0248
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
26.606
Chi 3 Ch
0
Dipole X
-0.22785
Dipole Y
-0.08794
Dipole Z
-0.12817
Iac Mean
1.13496
In Ch Ikey
QPRQEDXDYOZYLA-RXMQYKEDSA-NQPRQEDXDYOZYLA-UHFFFAOYSA-NQPRQEDXDYOZYLA-YFKPBYRVSA-N
Is Chiral
0
Ob Score
81.22879381.22985.34585.3453767785.345377
Suppress
0
Tcm Name
金银花(忍冬)
Admet Bbb
-0.085
Chi V 3 C
0.28867
Chi V 3 P
1.00859
Es Sum D O
0
Es Sum T N
0
E Adj Equ
24.2738
E Adj Mag
33.2193
Hba Count
0
Hbd Count
1
Iac Total
20.4294
Jurs Rasa
0.79409
Jurs Rncg
0.66672
Jurs Rncs
32.8612
Jurs Rpcg
1
Jurs Rpcs
28.5001
Jurs Rpsa
0.2059
Jurs Sasa
239.368
Jurs Tasa
190.081
Jurs Tpsa
49.2872
Num Atoms
6
Num Bonds
5
Num Rings
0
Shadow Xy
29.1307
Shadow Xz
21.772
Shadow Yz
17.4325
Shadow Nu
1.83832
Tcm Name2
JIN YIN HUA
V Adj Equ
30.6866
V Adj Mag
33.2193
Mol2 Path
/TCM_database/2003_3d_all/5508.mol2
Reference
1378
Chi V 3 Ch
0
Dipole Mag
0.2758
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
8.334
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
5.95999
Kappa 2 Am
3.16161
Kappa 3 Am
2.96
Num Hdonors
1
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
4.098
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-182.368
Jurs Dpsa 3
30.1703
Jurs Fnsa 1
0.88093
Jurs Fnsa 2
-0.52317
Jurs Fnsa 3
-0.1206
Jurs Fpsa 1
0.11906
Jurs Fpsa 2
0.00544
Jurs Fpsa 3
0.00544
Jurs Pnsa 1
210.868
Jurs Pnsa 2
-125.228
Jurs Pnsa 3
-28.867
Jurs Ppsa 1
28.5001
Jurs Ppsa 3
1.30329
Jurs Wnsa 1
50.4752
Jurs Wnsa 2
-29.9757
Jurs Wnsa 3
-6.90986
Jurs Wpsa 1
6.82202
Jurs Wpsa 3
0.31196
Num Pi Bonds
0
Tcm Name En
Japanese Honeysuckle
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
1.409
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.49
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
1.289
Admet Ext Ppb
-4.56684
Drug Likeness
0.534
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
2
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
12
Num Ring Bonds
0
Organic Count
6
Rad Of Gyration
1.50862
Shadow Xyfrac
0.66228
Shadow Xzfrac
0.71679
Shadow Yzfrac
0.72857
Strain Energy
0.5
Es Count Ss Ch2
2
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
88.0888
Molecular Sasa
267.59
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
7.47246
Shadow Ylength
5.88634
Shadow Zlength
4.06482
Admet Bbb Level
2
Isomeric Smiles
CCC(C)COCC[C@@H](C)COCC[C@H](C)CO
Molecular Savol
228.851
Molecule Weight
88.148888.17
Num Atom Classes
6
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.72052
Admet Solubility
-0.665
Canonical Smiles
CCC(C)CO
Herb Alias Names
2-Methylbutan-1-ol137-32-6Active amyl alcohol1-Butanol, 2-methyl-sec-Butylcarbinol2-MethylbutanolDL-2-Methyl-1-butanol2-Methyl-n-butanol2-Methylbutyl alcohol
Minimized Energy
-0.31
Molecular Weight
88.090
Molecular Volume
93.63
Molecular Weight
88.148288.1588.15 g/mol
Molecule Formula
C5H12O
Num Macro Chains
0
Molecular Formula
C5H12O
Molecular Formula
C5H12O
Molecular Formula
C5H12O
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
6
Num Explicit Bonds
5
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
2
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.663
Admet Ext Hepatotoxic
-3.36582
Admet Unknown Alog P98
0
Molecular Surface Area
124.95
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
0
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
20.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.194
Admet Ext Ppb Applicability#Md
7.56562
Fda Maximum Daily Dose (Fdamdd)
0.019
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.87571
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.161
Admet Ext Hepatotoxic Applicability#Md
5.86646
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.139572
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999993
Quantitative Estimate Of Drug Likeness（Qed）
0.534