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Herb: 2Ingredient: 1Target: 6Links: 8
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26228
- Core Entity Id
- 32343
- Source Entity Count
- 1
- Preferred Name
- Methylenecyclopentane
- Name En
- Pubchem Id
- 73714
- Smiles Canonical
- C=C1CCCC1
- Molecular Formula
- C6H10
- Molecular Weight
- 82.1460
- Inchikey
- NFJPEKRRHIYYES-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H10/c1-6-4-2-3-5-6/h1-5H2
- Isomeric Smiles
- C=C1CCCC1
- Cas Id
- 1528-30-9
- Ob Score
- 51.1058
- Mol Logp
- 2.1166
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3930
- Polar Surface Area
- 0.0000
- Molecular Volume
- 85.0600
- Alogp
- 2.3360
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methylene cyclopentane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Methylenecyclopentane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methylenecyclopentane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methylenecyclopentane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methylenecyclopentane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1528-30-9
Role
alias
Source
TCMBank
Preferred
No
Name
1528-30-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
1528-30-9
Role
alias
Source
HERB_v2
Preferred
No
Name
251356_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
Cyclopentane, methylene-
Role
alias
Source
TCMBank
Preferred
No
Name
Cyclopentane, methylene-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclopentane, methylene-
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 216-203-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 216-203-4
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 216-203-4
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C6H10/c1-6-4-2-3-5-6/h1-5H
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00001421
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00001421
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methylenecyclopentane, 97%
Role
alias
Source
HERB_v2
Preferred
No
Name
Methylenecyclopentane, 97%
Role
alias
Source
itcmdb_public
Preferred
No
Name
methlenecyclopentane
Role
alias
Source
itcmdb_public
Preferred
No
Name
methlenecyclopentane
Role
alias
Source
HERB_v2
Preferred
No
Name
methylene cyclopentane
Role
alias
Source
TCMBank
Preferred
No
Name
methylene-cyclopentane
Role
alias
Source
HERB_v2
Preferred
No
Name
methylene-cyclopentane
Role
alias
Source
itcmdb_public
Preferred
No
Name
methylidenecyclopentane
Role
alias
Source
HERB_v2
Preferred
No
Name
methylidenecyclopentane
Role
alias
Source
TCMBank
Preferred
No
Name
methylidenecyclopentane
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
Aliases
Additional names normalized into the restored final schema.
Methylene cyclopentane1528-30-9251356_ALDRICHCyclopentane, methylene-EINECS 216-203-4InChI=1/C6H10/c1-6-4-2-3-5-6/h1-5HMFCD00001421Methylenecyclopentane, 97%methlenecyclopentanemethylene-cyclopentanemethylidenecyclopentane蒙古蒿MENG GU HAOMongolian Wormwood
Cross References
Trusted external identifiers retained for this final record.
Cas
1528-30-9
Herb
HBIN035196
Npass
NPC43400
Tcmid
14350
Tcmsp
MOL005731
Sym Map
SMIT07450
Pub Chem
73714
Tcmbank
TCMBANKIN028235TCMBANKIN056580
Etcm Ingredient
Methylene cyclopentane
Itcmdb Generated
ITX-INGREDIENT-9A3B6BFBBD50ITX-INGREDIENT-108056F01E3B
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.91829
Jx
2.36735
Jy
2.36735
Bic
0.68331
Cic
0.66666
Phi
0.95212
Sic
0.74209
Log D
2.336
Sc 0
6
Sc 1
6
Sc 2
7
Type
Other ingredients
Alog P
2.336
Chi 0
4.40577
Chi 1
2.89384
Chi 2
2.38962
In Ch I
InChI=1S/C6H10/c1-6-4-2-3-5-6/h1-5H2
Mol Wt
82.146
Pmi X
8.60962
Cas Id
1528-30-9
Energy
9.87
Sc 3 C
1
Sc 3 P
7
Smiles
C=C1CCCC1
Zagreb
26
Chi 3 C
0.28867
Chi 3 P
1.64384
Chi V 0
4.03553
Chi V 1
2.56066
Chi V 2
1.9571
Kappa 1
4.16666
Kappa 2
1.63265
Kappa 3
0.97959
Mol Log P
2.1166
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
27.331
Chi 3 Ch
0
Dipole X
-0.00001
Dipole Y
0
Dipole Z
0
Iac Mean
0.95443
In Ch Ikey
NFJPEKRRHIYYES-UHFFFAOYSA-N
Is Chiral
0
Ob Score
51.1057775251.10577851.106
Suppress
0
Tcm Name
蒙古蒿
Admet Bbb
0.568
Chi V 3 C
0.17677
Chi V 3 P
1.31066
Es Sum D O
0
Es Sum T N
0
E Adj Equ
34.7068
E Adj Mag
53.303
Hba Count
0
Hbd Count
0
Iac Total
15.2709
Jurs Rasa
1
Jurs Rncg
0.29354
Jurs Rncs
18.9301
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
225.102
Jurs Tasa
225.102
Jurs Tpsa
0
Num Atoms
6
Num Bonds
6
Num Rings
1
Shadow Xy
27.1842
Shadow Xz
20.5838
Shadow Yz
16.9575
Shadow Nu
1.74736
Tcm Name2
MENG GU HAO
V Adj Equ
33.0587
V Adj Mag
43.0196
Mol2 Path
/TCM_database/2003_3d_all/5633.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
3.91421
Kappa 2 Am
1.45949
Kappa 3 Am
0.84367
Num Hdonors
0
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
1
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
3.854
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
1.453
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-225.102
Jurs Dpsa 3
13.2081
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.33986
Jurs Fnsa 3
-0.05868
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
225.102
Jurs Pnsa 2
-76.5027
Jurs Pnsa 3
-13.2081
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
50.6711
Jurs Wnsa 2
-17.2209
Jurs Wnsa 3
-2.97318
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
5.358
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
2.336
Admet Ext Ppb
-1.47628
Drug Likeness
0.393
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
1
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
0
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
5
Organic Count
6
Rad Of Gyration
0.94283
Shadow Xyfrac
0.66666
Shadow Xzfrac
0.74857
Shadow Yzfrac
0.72666
Strain Energy
0.26
Es Count Ss Ch2
4
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
82.0783
Molecular Sasa
258.072
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
6.93165
Shadow Ylength
5.88262
Shadow Zlength
3.96693
Admet Bbb Level
1
Isomeric Smiles
C=C1CCCC1
Molecular Savol
222.566
Molecule Weight
82.16
Num Atom Classes
4
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.11175
Admet Solubility
-2.519
Canonical Smiles
C=C1CCCC1
Herb Alias Names
1528-30-9Cyclopentane, methylene-methylidenecyclopentanemethlenecyclopentaneEINECS 216-203-4MFCD00001421methylene-cyclopentaneMethylene cyclopentaneMethylenecyclopentane, 97%
Minimized Energy
9.61
Molecular Weight
82.080
Molecular Volume
85.06
Molecular Weight
82.14
Num Macro Chains
0
Molecular Formula
C6H10
Molecular Formula
C6H10
Molecular Formula
C6H10
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
6
Num Explicit Bonds
6
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.303
Admet Ext Hepatotoxic
-4.26132
Admet Unknown Alog P98
0
Molecular Surface Area
102.42
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
8.80069
Fda Maximum Daily Dose (Fdamdd)
0.103
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.04
Admet Ext Ppb Applicability#Mdpvalue
0.9987
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
9.31203
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000277
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.308223
Quantitative Estimate Of Drug Likeness（Qed）
0.393