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Herb: 11Ingredient: 1Target: 3Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10339
- Core Entity Id
- 14653
- Source Entity Count
- 1
- Preferred Name
- Alpha-fenchene
- Name En
- Pubchem Id
- 28930
- Smiles Canonical
- C=C1C[C@H]2CC[C@@H]1C2(C)C
- Molecular Formula
- C10H16
- Molecular Weight
- 136.2380
- Inchikey
- XCPQUQHBVVXMRQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H16/c1-7-6-8-4-5-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3
- Isomeric Smiles
- CC1(C2CCC1C(=C)C2)C
- Cas Id
- 7378-37-2
- Ob Score
- 41.0590
- Mol Logp
- 2.9987
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4490
- Polar Surface Area
- 0.0000
- Molecular Volume
- 131.7100
- Alogp
- 2.9260
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alpha-Fenchene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Alpha-fenchene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alpha-fenchene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
alpha-fenchene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
alpha-fenchene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
侧柏叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CE BAI YE
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptane
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptane
Role
alias
Source
itcmdb_public
Preferred
No
Name
471-84-1
Role
alias
Source
HERB_v2
Preferred
No
Name
471-84-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,7-DIMETHYL-2-METHYLIDENEBICYCLO[2.2.1]HEPTANE
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,7-DIMETHYL-2-METHYLIDENEBICYCLO[2.2.1]HEPTANE
Role
alias
Source
HERB_v2
Preferred
No
Name
Bicyclo2.2.1heptane, 7,7-dimethyl-2-methylene-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bicyclo[2.2.1]heptane, 7,7-dimethyl-2-methylene-
Role
alias
Source
HERB_v2
Preferred
No
Name
Norbornane, 7,7-dimethyl-2-methylene-
Role
alias
Source
HERB_v2
Preferred
No
Name
Norbornane, 7,7-dimethyl-2-methylene-
Role
alias
Source
itcmdb_public
Preferred
No
Name
7.止血药(25-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
hemostatic medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.凉血止血药(8-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-cooling hemostatic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
Α-Fenchene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
α-fenchene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
β-Fenchene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
生姜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHENG JIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Fresh Common Ginger
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
beta-fenchene
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
侧柏叶CE BAI YE(-)-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptane471-84-17,7-DIMETHYL-2-METHYLIDENEBICYCLO[2.2.1]HEPTANEBicyclo2.2.1heptane, 7,7-dimethyl-2-methylene-Bicyclo[2.2.1]heptane, 7,7-dimethyl-2-methylene-Norbornane, 7,7-dimethyl-2-methylene-7.止血药(25-26)hemostatic medicinal1.凉血止血药(8-9)blood-cooling hemostatic medicinalΑ-Fencheneβ-Fenchene生姜SHENG JIANGFresh Common Gingerbeta-fenchene
Cross References
Trusted external identifiers retained for this final record.
Cas
7378-37-2
Herb
HBIN015517HBIN012949
Npass
NPC240899
Tcmid
28376329437748
Tcmsp
MOL012157
Sym Map
SMIT12955SMIT19050
Tcm Id
69237489
Pub Chem
28930
Tcmbank
TCMBANKIN021913TCMBANKIN013758TCMBANKIN050166TCMBANKIN059536
Etcm Ingredient
alpha-fencheneβ-Fenchene
Itcmdb Generated
ITX-INGREDIENT-470F8E1658C4ITX-INGREDIENT-A1115021E8E2ITX-INGREDIENT-B2C66373AA04ITX-INGREDIENT-EABCF5BB4E62
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.92192
Jx
2.35012
Jy
2.35012
Bic
0.81505
Cic
0.39999
Phi
1.07314
Sic
0.87958
Log D
2.926
Sc 0
10
Sc 1
11
Sc 2
18
Type
Other ingredients
Alog P
2.926
Chi 0
7.35337
Chi 1
4.62102
Chi 2
4.91511
In Ch I
InChI=1S/C10H16/c1-7-6-8-4-5-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3
Mol Wt
136.238
Pmi X
34.5047
Cas Id
7378-37-2
Energy
30.25
Sc 3 C
7
Sc 3 P
25
Smiles
C1([H])([H])C([H])([H])[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C(=C([H])[H])C2([H])[H]
Zagreb
58
37 Flag
37
Chi 3 C
1.40857
Chi 3 P
4.17717
Chi V 0
6.98312
Chi V 1
4.29787
Chi V 2
4.51059
C Count
10
Kappa 1
6.69421
Kappa 2
1.77777
Kappa 3
0.71679
Mol Log P
2.998700000000001
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1
Alog P Mr
43.649
Chi 3 Ch
0
Dipole X
0
Dipole Y
0
Dipole Z
0
Iac Mean
0.96123
In Ch Ikey
XCPQUQHBVVXMRQ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
41.059
Suppress
0
Tcm Name
侧柏叶
Admet Bbb
0.75
Chi V 3 C
1.30142
Chi V 3 P
3.75549
Es Sum D O
0
Es Sum T N
0
E Adj Equ
106.267
E Adj Mag
186.117
Hba Count
0
Hbd Count
0
Iac Total
24.9921
Jurs Rasa
1
Jurs Rncg
0.2043
Jurs Rncs
12.5832
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
289.348
Jurs Tasa
289.348
Jurs Tpsa
0
Num Atoms
10
Num Bonds
11
Num Rings
2
Shadow Xy
34.9489
Shadow Xz
31.9602
Shadow Yz
27.9166
Shadow Nu
1.4743
Tcm Name2
SHENG JIANGXIE CAO
V Adj Equ
76.0167
V Adj Mag
98.1075
Mol2 Path
/TCM_database/7.止血药(25-26)/1.凉血止血药(8-9)/侧柏叶/Structures/alpha-fenchene.mol2
Reference
26
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
6.4502
Kappa 2 Am
1.66374
Kappa 3 Am
0.65969
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
2
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
4.132
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
1.529
Es Sum S Ch3
4.82
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-289.348
Jurs Dpsa 3
16.8558
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.4868
Jurs Fnsa 3
-0.05826
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
289.348
Jurs Pnsa 2
-140.854
Jurs Pnsa 3
-16.8559
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
83.7225
Jurs Wnsa 2
-40.7559
Jurs Wnsa 3
-4.87722
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
CE BAI YE
Level1 Name
7.止血药(25-26)
Level2 Name
1.凉血止血药(8-9)
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
4.185
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.821
Es Sum Sss Nh
0
Es Sum Ssss C
0.594
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
2.926
Admet Ext Ppb
0.016442
Drug Likeness
0.449
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
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
0
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
8
Organic Count
10
Rad Of Gyration
1.24546
Shadow Xyfrac
0.58399
Shadow Xzfrac
0.67651
Shadow Yzfrac
0.68773
Strain Energy
1.75
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
136.125
Molecular Sasa
302.068
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.3456
Shadow Ylength
7.17078
Shadow Zlength
5.66072
Level1 Name En
hemostatic medicinal
Level2 Name En
blood-cooling hemostatic medicinal
Admet Bbb Level
0
Isomeric Smiles
CC1(C2CCC1C(=C)C2)C
Molecular Savol
257.91
Molecule Weight
136.26
Num Atom Classes
9
Num Bridge Bonds
8
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.20975
Admet Solubility
-3.717
Canonical Smiles
CC1(C2CCC1C(=C)C2)C
Herb Alias Names
471-84-17,7-DIMETHYL-2-METHYLIDENEBICYCLO[2.2.1]HEPTANEBicyclo[2.2.1]heptane, 7,7-dimethyl-2-methylene-(-)-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptaneNorbornane, 7,7-dimethyl-2-methylene-7,7-Dimethyl-2-methylenebicyclo(2.2.1)heptaneBicyclo2.2.1heptane, 7,7-dimethyl-2-methylene-Bicyclo(2.2.1)heptane, 7,7-dimethyl-2-methylene-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptane
Minimized Energy
28.5
Molecular Weight
136.130
Molecular Volume
131.71
Molecular Weight
136.234
Molecule Formula
C10H16
Num Macro Chains
0
Molecular Formula
C10H16
Molecular Formula
C10H16
Molecular Formula
C10H16
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
10
Num Explicit Bonds
11
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
2
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.431
Admet Ext Hepatotoxic
-4.3012
Admet Unknown Alog P98
0
Molecular Surface Area
163.42
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
8.38761
Fda Maximum Daily Dose (Fdamdd)
0.952
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.3802
Admet Ext Ppb Applicability#Mdpvalue
0.999856
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
9.03888
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001275
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.437474
Quantitative Estimate Of Drug Likeness（Qed）
0.449