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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5539
- Core Entity Id
- 9348
- Source Entity Count
- 1
- Preferred Name
- 4-(3-ethyl-2-butenyl)-4-cyclohexene-1,3,dione
- Name En
- Pubchem Id
- 5319523
- Smiles Canonical
- CC(C)=CCC1=CCC(=O)CC1=O
- Molecular Formula
- C11H14O2
- Molecular Weight
- 178.2310
- Inchikey
- CAIXHVBUTFNGQL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H14O2/c1-8(2)3-4-9-5-6-10(12)7-11(9)13/h3,5H,4,6-7H2,1-2H3
- Isomeric Smiles
- CC(=CCC1=CCC(=O)CC1=O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.2011
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4800
- Polar Surface Area
- 34.1400
- Molecular Volume
- 155.0300
- Alogp
- 2.1060
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-(3-Ethyl-2-Butenyl)-4-Cyclohexene-1,3,Dione
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4-(3-ethyl-2-butenyl)-4-cyclohexene-1,3,dione
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-(3-ethyl-2-butenyl)-4-cyclohexene-1,3,dione
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4-(3-ethyl-2-butenyl)-4-cyclohexene-1,3,dione
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-(3-ethyl-2-butenyl)-4-cyclohexene-1,3,dione
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
川续断
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHUAN XU DUAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
HimaIayan TeaseI
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4-(3-Methyl-2-butenyl)-4-cyclohexene-1,3-dione
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Himalayan Teasel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
川续断CHUAN XU DUANHimaIayan TeaseI4-(3-Methyl-2-butenyl)-4-cyclohexene-1,3-dioneHimalayan Teasel
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009903HBIN009909
Tcmid
1417330093
Sym Map
SMIT21462
Pub Chem
5319523
Tcmbank
TCMBANKIN000889TCMBANKIN033593TCMBANKIN058814
Etcm Ingredient
4-(3-ethyl-2-butenyl)-4-cyclohexene-1,3,dione
Itcmdb Generated
ITX-INGREDIENT-0234BC042B89ITX-INGREDIENT-9E42CA308513ITX-INGREDIENT-D79C66D317D4ITX-INGREDIENT-6BD5D02BD301
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.08505
Jx
2.60316
Jy
2.66383
Bic
0.75476
Cic
0.61538
Phi
3.17636
Sic
0.83369
Log D
2.595
Sc 0
13
Sc 1
13
Sc 2
17
Type
Other ingredients
Alog P
2.106
Chi 0
9.84493
Chi 1
6.09222
Chi 2
5.62678
In Ch I
InChI=1S/C11H14O2/c1-8(2)3-4-9-5-6-10(12)7-11(9)13/h3,5H,4,6-7H2,1-2H3
Mol Wt
178.231
Pmi X
40.1092
Energy
2.4
Sc 3 C
4
Sc 3 P
18
Smiles
C1(=O)C([H])([H])C(=O)C(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])=C([H])C1([H])[H]
Zagreb
60
Chi 3 C
1.09929
Chi 3 P
3.72395
Chi V 0
8.09251
Chi V 1
4.4663
Chi V 2
3.55771
Kappa 1
11.0769
Kappa 2
5.02422
Kappa 3
3.7037
Mol Log P
2.2011
Sc 3 Ch
0
Version
v2
Alog P Mr
53.592
Chi 3 Ch
0
Dipole X
3.59354
Dipole Y
-1.02869
Dipole Z
-0.00075
Iac Mean
1.29723
In Ch Ikey
CAIXHVBUTFNGQL-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
川续断
Admet Bbb
-0.051
Chi V 3 C
0.56496
Chi V 3 P
2.02223
Es Sum D O
22.175
Es Sum T N
0
E Adj Equ
122.405
E Adj Mag
172.974
Hba Count
2
Hbd Count
0
Iac Total
35.0252
Jurs Rasa
0.74526
Jurs Rncg
0.32367
Jurs Rncs
16.0917
Jurs Rpcg
0.4095
Jurs Rpcs
3.06611
Jurs Rpsa
0.25473
Jurs Sasa
360.053
Jurs Tasa
268.336
Jurs Tpsa
91.7171
Num Atoms
13
Num Bonds
13
Num Rings
1
Shadow Xy
55.7103
Shadow Xz
32.7058
Shadow Yz
19.2752
Shadow Nu
3.45101
Tcm Name2
CHUAN XU DUAN
V Adj Equ
104.676
V Adj Mag
122.211
Mol2 Path
/TCM_database/2003_3d_all/5513.mol2
Reference
1379
Chi V 3 Ch
0
Dipole Mag
3.73788
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
9.9046
Kappa 2 Am
4.16905
Kappa 3 Am
2.97517
Num Hdonors
0
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
2
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
3.77
Es Sum Dss C
2.019
Es Sum S Ch3
3.998
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-195.332
Jurs Dpsa 3
41.3231
Jurs Fnsa 1
0.77125
Jurs Fnsa 2
-0.71204
Jurs Fnsa 3
-0.09952
Jurs Fpsa 1
0.22874
Jurs Fpsa 2
0.09258
Jurs Fpsa 3
0.01525
Jurs Pnsa 1
277.692
Jurs Pnsa 2
-256.372
Jurs Pnsa 3
-35.8307
Jurs Ppsa 1
82.3604
Jurs Ppsa 3
5.49242
Jurs Wnsa 1
99.9839
Jurs Wnsa 2
-92.3074
Jurs Wnsa 3
-12.9009
Jurs Wpsa 1
29.6541
Jurs Wpsa 3
1.97756
Num Pi Bonds
0
Tcm Name En
HimaIayan TeaseI
Admet Psa 2 D
34.601
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
1.202
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
2
Num H Donors
0
Admet Alog P98
2.106
Admet Ext Ppb
-1.43747
Drug Likeness
0.48
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
2
Es Count Dss C
4
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
2
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
6
Organic Count
13
Rad Of Gyration
2.20842
Shadow Xyfrac
0.65139
Shadow Xzfrac
0.8192
Shadow Yzfrac
0.77777
Strain Energy
2.22
Es Count Ss Ch2
3
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
178.099
Molecular Sasa
370.131
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.7379
Shadow Ylength
7.28619
Shadow Zlength
3.40127
Admet Bbb Level
2
Isomeric Smiles
CC(=CCC1=CCC(=O)CC1=O)C
Molecular Savol
323.343
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.30679
Admet Solubility
-2.773
Canonical Smiles
CC(=CCC1=CCC(=O)CC1=O)C
Minimized Energy
0.18
Molecular Weight
178.100
Molecular Volume
155.03
Molecular Weight
178.228
Num Macro Chains
0
Molecular Formula
C11H14O2
Molecular Formula
C11H14O2
Molecular Formula
C11H14O2
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
13
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
70.3297
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.206
Admet Ext Hepatotoxic
-6.01793
Admet Unknown Alog P98
0
Molecular Surface Area
206.67
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
2
Molecular Polar Surface Area
34.14
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.19
Admet Ext Ppb Applicability#Md
9.54064
Fda Maximum Daily Dose (Fdamdd)
0.112
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.529
Admet Ext Ppb Applicability#Mdpvalue
0.974277
Molecular Fractional Polar Surface Area
0.165
Admet Ext Hepatotoxic Applicability#Md
12.34
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.007908
Admet Ext Hepatotoxic Applicability#Mdpvalue
3.8e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.683