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Herb: 4Ingredient: 1Target: 5Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10671
- Core Entity Id
- 15023
- Source Entity Count
- 1
- Preferred Name
- Amylene
- Name En
- Pubchem Id
- 10553
- Smiles Canonical
- CC=C(C)C
- Molecular Formula
- C5H10
- Molecular Weight
- 70.1350
- Inchikey
- BKOOMYPCSUNDGP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C5H10/c1-4-5(2)3/h4H,1-3H3
- Isomeric Smiles
- CC=C(C)C
- Cas Id
- 513-35-9
- Ob Score
- 41.3980
- Mol Logp
- 1.9725
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3820
- Polar Surface Area
- 0.0000
- Molecular Volume
- 76.4800
- Alogp
- 2.1980
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Amylene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Amylene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Amylene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Amylene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,1,2-Trimethylethylene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,1,2-Trimethylethylene
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Butene, 2-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Butene, 2-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methyl-2-butene
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methyl-2-butene
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methylbut-2-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methylbut-2-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methylbutene-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methylbutene-2
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Methyl-2-butene
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methyl-2-butene
Role
alias
Source
HERB_v2
Preferred
No
Name
513-35-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
513-35-9
Role
alias
Source
HERB_v2
Preferred
No
Name
Trimethylethylene
Role
alias
Source
HERB_v2
Preferred
No
Name
Trimethylethylene
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Amylene
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Amylene
Role
alias
Source
itcmdb_public
Preferred
No
Name
蒙古蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MENG GU HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Mongolian Wormwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
.beta.-Isoamylene
Role
alias
Source
TCMBank
Preferred
No
Name
2-Methyl-2-butene [UN2460] [Flammable liquid]
Role
alias
Source
TCMBank
Preferred
No
Name
2-Methyl-2-butene solution
Role
alias
Source
TCMBank
Preferred
No
Name
304042_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
379263_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
66050_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
86262_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
A07603500
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-37711
Role
alias
Source
TCMBank
Preferred
No
Name
Amylene (VAN)
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 208-156-3
Role
alias
Source
TCMBank
Preferred
No
Name
Ethylene, trimethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 2072
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C5H10/c1-4-5(2)3/h4H,1-3H
Role
alias
Source
TCMBank
Preferred
No
Name
M32704_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl butene
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 74118
Role
alias
Source
TCMBank
Preferred
No
Name
UN2460
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: 2UY1&1
Role
alias
Source
TCMBank
Preferred
No
Name
b-isoamylene
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,1,2-Trimethylethylene2-Butene, 2-methyl-2-Methyl-2-butene2-Methylbut-2-ene2-Methylbutene-23-Methyl-2-butene513-35-9Trimethylethylenen-Amylene蒙古蒿MENG GU HAOMongolian Wormwood.beta.-Isoamylene2-Methyl-2-butene [UN2460] [Flammable liquid]2-Methyl-2-butene solution304042_ALDRICH379263_ALDRICH66050_FLUKA86262_FLUKAA07603500AI3-37711Amylene (VAN)EINECS 208-156-3Ethylene, trimethyl-HSDB 2072InChI=1/C5H10/c1-4-5(2)3/h4H,1-3HM32704_ALDRICHMethyl buteneNSC 74118UN2460WLN: 2UY1&1b-isoamylene
Cross References
Trusted external identifiers retained for this final record.
Cas
513-35-9
Herb
HBIN015946HBIN005953
Npass
NPC171195
Tcmid
14166
Tcmsp
MOL005724
Sym Map
SMIT07444
Pub Chem
10553
Tcmbank
TCMBANKIN051393TCMBANKIN059369
Etcm Ingredient
Amylene
Itcmdb Generated
ITX-INGREDIENT-F69082EE2DDBITX-INGREDIENT-04D4AF606C21
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.92192
Jx
3.14319
Jy
3.14319
Bic
0.82772
Cic
0.4
Phi
1.90299
Sic
0.82772
Log D
2.198
Sc 0
5
Sc 1
4
Sc 2
4
Type
Other ingredients
Alog P
2.198
Chi 0
4.28445
Chi 1
2.27005
Chi 2
1.80209
In Ch I
InChI=1S/C5H10/c1-4-5(2)3/h4H,1-3H3
Mol Wt
70.13499999999999
Pmi X
6.91936
Cas Id
513-35-9
Energy
-0.04
Sc 3 C
1
Sc 3 P
2
Smiles
C([H])([H])([H])\C(\C([H])([H])[H])=C([H])\C([H])([H])[H]
Zagreb
16
Chi 3 C
0.40824
Chi 3 P
0.81649
Chi V 0
4.07735
Chi V 1
1.86602
Chi V 2
1.36602
Kappa 1
5
Kappa 2
2.25
Kappa 3
4
Mol Log P
1.9725
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
25.604
Chi 3 Ch
0
Dipole X
0
Dipole Y
0
Dipole Z
-1e-05
Iac Mean
0.91829
In Ch Ikey
BKOOMYPCSUNDGP-UHFFFAOYSA-N
Is Chiral
0
Ob Score
41.39841.39806099
Suppress
0
Tcm Name
蒙古蒿
Admet Bbb
0.525
Chi V 3 C
0.28867
Chi V 3 P
0.57735
Es Sum D O
0
Es Sum T N
0
E Adj Equ
16
E Adj Mag
24
Hba Count
0
Hbd Count
0
Iac Total
13.7744
Jurs Rasa
1
Jurs Rncg
0.29188
Jurs Rncs
8.74186
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
221.238
Jurs Tasa
221.238
Jurs Tpsa
0
Num Atoms
5
Num Bonds
4
Num Rings
0
Shadow Xy
25.9975
Shadow Xz
19.2552
Shadow Yz
14.9824
Shadow Nu
2.13261
Tcm Name2
MENG GU HAO
V Adj Equ
22.6095
V Adj Mag
24
Mol2 Path
/TCM_database/2003_3d_all/5510.mol2
Reference
1384
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
4.73999
Kappa 2 Am
2.00737
Kappa 3 Am
3.73999
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
2.083
Es Sum Dss C
1.379
Es Sum S Ch3
6.203
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-221.238
Jurs Dpsa 3
11.4716
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.30445
Jurs Fnsa 3
-0.05186
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
221.238
Jurs Pnsa 2
-67.3553
Jurs Pnsa 3
-11.4716
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
48.9462
Jurs Wnsa 2
-14.9016
Jurs Wnsa 3
-2.53797
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Mongolian Wormwood
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
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
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
2.198
Admet Ext Ppb
-1.6872
Drug Likeness
0.382
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
1
Es Count Dss C
1
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
10
Num Ring Bonds
0
Organic Count
5
Rad Of Gyration
1.27057
Shadow Xyfrac
0.62348
Shadow Xzfrac
0.78078
Shadow Yzfrac
0.76628
Strain Energy
0.01
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
70.0783
Molecular Sasa
248.367
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
7.25213
Shadow Ylength
5.74962
Shadow Zlength
3.40058
Admet Bbb Level
1
Isomeric Smiles
CC=C(C)C
Molecular Savol
213.818
Molecule Weight
70.15
Num Atom Classes
4
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.978617
Admet Solubility
-2.177
Canonical Smiles
CC=C(C)C
Herb Alias Names
2-Methyl-2-butene2-Methylbut-2-ene513-35-9Trimethylethylene2-Butene, 2-methyl-n-Amylene3-Methyl-2-butene2-Methylbutene-21,1,2-Trimethylethylene
Minimized Energy
-0.05
Molecular Weight
70.080
Molecular Volume
76.48
Molecular Weight
70.1329
Num Macro Chains
0
Molecular Formula
C5H10
Molecular Formula
C5H10
Molecular Formula
C5H10
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
5
Num Explicit Bonds
4
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
0
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.918
Admet Ext Hepatotoxic
-3.15925
Admet Unknown Alog P98
0
Molecular Surface Area
113.54
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
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
9.20045
Fda Maximum Daily Dose (Fdamdd)
0.035
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.6689
Admet Ext Ppb Applicability#Mdpvalue
0.99248
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
8.26617
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000661
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.801794
Quantitative Estimate Of Drug Likeness（Qed）
0.382