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Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 46554
- Core Entity Id
- 89565
- Source Entity Count
- 1
- Preferred Name
- 1-Methyl-4-(5-methyl-1-methylene-4-hexenyl)-cyclohexene
- Name En
- Pubchem Id
- 68128
- Smiles Canonical
- C=C(CCC=C(C)C)[C@H]1CC=C(C)CC1
- Molecular Formula
- C15H24
- Molecular Weight
- 204.3510
- Inchikey
- XZRVRYFILCSYSP-HNNXBMFYSA-N
- Inchi
- InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H3/t15-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 5.3290
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 0.0000
- Molecular Volume
- 206.4800
- Alogp
- 5.3290
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-Methyl-4-(5-methyl-1-methylene-4-hexenyl)-cyclohexene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-methyl-4-(5-methyl-1-methylene-4-hexenyl)-cyclohexene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
川芎
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHUAN XIONG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.活血止痛药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating analgesic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
蜂斗菜;荠薴;缬草;人参 ;杜松果实;干姜;当归;防风;五味子(北五味子);西洋参;独活;大叶香薷;南鹤虱;生姜;厚朴
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FENG DOU CAI;JI NING;XIE CAO;REN SHEN;DU SONG GUO SHI;GAN JIANG;DANG GUI;FANG FENG;WU WEI ZI;XI YANG SHEN;DU HUO;DA YE XIANG RU;NAN HE SHI;SHENG JIANG;HOU PO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Butterbur;Largeserrate Mosla ;Common VaIeriana;Ginseng ;Stiffleaf juniper Fruit ;Common Ginger Dried Rhizome;Chinese AngeIica;Divaricate Saposhnikovia;Chinese MagnoIiavine;American Ginseng;Twoanther Mosla;DoubIeteeth Pubescent AngeIica;Wild Carrot Fruit;Fresh Common Ginger ;Officinal Mangolia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
川芎CHUAN XIONG8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal1.活血止痛药(7-7)blood-activating analgesic medicinal蜂斗菜;荠薴;缬草;人参 ;杜松果实;干姜;当归;防风;五味子(北五味子);西洋参;独活;大叶香薷;南鹤虱;生姜;厚朴FENG DOU CAI;JI NING;XIE CAO;REN SHEN;DU SONG GUO SHI;GAN JIANG;DANG GUI;FANG FENG;WU WEI ZI;XI YANG SHEN;DU HUO;DA YE XIANG RU;NAN HE SHI;SHENG JIANG;HOU POJapanese Butterbur;Largeserrate Mosla ;Common VaIeriana;Ginseng ;Stiffleaf juniper Fruit ;Common Ginger Dried Rhizome;Chinese AngeIica;Divaricate Saposhnikovia;Chinese MagnoIiavine;American Ginseng;Twoanther Mosla;DoubIeteeth Pubescent AngeIica;Wild Carrot Fruit;Fresh Common Ginger ;Officinal Mangolia
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN022159TCMBANKIN055248
Etcm Ingredient
1-methyl-4-(5-methyl-1-methylene-4-hexenyl)-cyclohexene
Itcmdb Generated
ITX-INGREDIENT-29E4E9C0C41DITX-INGREDIENT-4C0FFD340C5BITX-INGREDIENT-03C83A429A5E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.18989
Jx
2.32222
Jy
2.32222
Bic
0.76497
Cic
0.71699
Phi
4.87247
Sic
0.81648
Log D
5.329
Sc 0
15
Sc 1
15
Sc 2
19
Alog P
5.329
Chi 0
11.2591
Chi 1
7.09222
Chi 2
6.32198
Pmi X
31.0787
Energy
1.66
Sc 3 C
4
Sc 3 P
20
Smiles
C1(C([H])([H])[H])=C([H])C([H])([H])[C@]([H])(C(=C([H])[H])C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])C([H])([H])C1([H])[H]
Zagreb
68
37 Flag
37
Chi 3 C
1.09929
Chi 3 P
4.30619
Chi V 0
10.4747
Chi V 1
6.05967
Chi V 2
5.00017
C Count
15
Kappa 1
13.0667
Kappa 2
6.55401
Kappa 3
5.03999
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
70.282
Chi 3 Ch
0
Dipole X
-1e-05
Dipole Y
-1e-05
Dipole Z
-1e-05
Iac Mean
0.96123
Is Chiral
0
Tcm Name
川芎
Admet Bbb
1.493
Chi V 3 C
0.78147
Chi V 3 P
3.23335
Es Sum D O
0
Es Sum T N
0
E Adj Equ
147.41
E Adj Mag
199.421
Hba Count
0
Hbd Count
0
Iac Total
37.4882
Jurs Rasa
1
Jurs Rncg
0.12251
Jurs Rncs
5.44476
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
424.362
Jurs Tasa
424.362
Jurs Tpsa
0
Num Atoms
15
Num Bonds
15
Num Rings
1
Shadow Xy
67.3904
Shadow Xz
45.8882
Shadow Yz
20.3849
Shadow Nu
3.59277
Tcm Name2
FENG DOU CAI;JI NING;XIE CAO;REN SHEN;DU SONG GUO SHI;GAN JIANG;DANG GUI;FANG FENG;WU WEI ZI;XI YANG SHEN;DU HUO;DA YE XIANG RU;NAN HE SHI;SHENG JIANG;HOU PO
V Adj Equ
127.465
V Adj Mag
147.207
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/川芎/structure/1-Methyl-4-(5-methyl-1-methylene-4-hexenyl)-cyclohexene.mol2
Reference
2, 6, 660
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
12.2903
Kappa 2 Am
5.94671
Kappa 3 Am
4.50516
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
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
4.241
Es Sum Dds N
0
Es Sum Ds Ch
4.703
Es Sum Dss C
4.432
Es Sum S Ch3
6.562
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-424.362
Jurs Dpsa 3
22.226
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.81226
Jurs Fnsa 3
-0.05238
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
424.362
Jurs Pnsa 2
-344.691
Jurs Pnsa 3
-22.226
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
180.083
Jurs Wnsa 2
-146.273
Jurs Wnsa 3
-9.43188
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
CHUAN XIONG
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
1.活血止痛药(7-7)
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
6.143
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.749
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
5.329
Admet Ext Ppb
2.96409
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
2
Es Count Dss C
3
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 Fragments
1
Num Hydrogens
24
Num Ring Bonds
6
Organic Count
15
Rad Of Gyration
2.70968
Shadow Xyfrac
0.656
Shadow Xzfrac
0.73968
Shadow Yzfrac
0.71292
Strain Energy
0.34
Es Count Ss Ch2
5
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
204.188
Molecular Sasa
443.405
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.9294
Shadow Ylength
6.88099
Shadow Zlength
4.1554
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating analgesic medicinal
Admet Bbb Level
0
Molecular Savol
379.181
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
0.904213
Admet Solubility
-5.496
Minimized Energy
1.32
Molecular Weight
204.190
Molecular Volume
206.48
Molecular Weight
204.351
Num Macro Chains
0
Molecular Formula
C15H24
Molecular Formula
C15H24
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
15
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-4.517
Admet Ext Hepatotoxic
-11.1538
Admet Unknown Alog P98
0
Molecular Surface Area
261.26
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
0
Molecular Polar Surface Area
0
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0
Admet Ext Ppb Applicability#Md
9.37954
Fda Maximum Daily Dose (Fdamdd)
0.233
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.6666
Admet Ext Ppb Applicability#Mdpvalue
0.98521
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
9.36013
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.005966
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.287475
Quantitative Estimate Of Drug Likeness（Qed）
0.563