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Herb: 12Ingredient: 1Target: 1Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20037
- Core Entity Id
- 25449
- Source Entity Count
- 1
- Preferred Name
- Geranylacetone
- Name En
- Pubchem Id
- 1549778
- Smiles Canonical
- CC(=O)CC/C=C(\C)CCC=C(C)C
- Molecular Formula
- C13H22O
- Molecular Weight
- 194.3180
- Inchikey
- HNZUNIKWNYHEJJ-FMIVXFBMSA-N
- Inchi
- InChI=1S/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,9H,5-6,8,10H2,1-4H3/b12-9+
- Isomeric Smiles
- CC(=CCC/C(=C/CCC(=O)C)/C)C
- Cas Id
- 3796-70-1
- Ob Score
- 18.6578
- Mol Logp
- 4.0483
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.5830
- Polar Surface Area
- 17.0700
- Molecular Volume
- 190.3600
- Alogp
- 3.7590
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Geranylacetone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Geranylacetone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Geranylacetone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
geranylacetone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
金银花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Lonicera japonica
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lonicera confuse
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(5E)-6,10-dimethylundeca-5,9-dien-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5E)-6,10-dimethylundeca-5,9-dien-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-6,10-Dimethyl-5,9-undecadien-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-6,10-Dimethyl-5,9-undecadien-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-6,10-Dimethylundeca-5,9-dien-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-6,10-Dimethylundeca-5,9-dien-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3796-70-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
3796-70-1
Role
alias
Source
HERB_v2
Preferred
No
Name
5,9-Undecadien-2-one, 6,10-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
5,9-Undecadien-2-one, 6,10-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,10-Dimethyl-5,9-undecadien-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,10-Dimethyl-5,9-undecadien-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
689-67-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
689-67-8
Role
alias
Source
HERB_v2
Preferred
No
Name
Geranyl acetone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Geranyl acetone
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Geranylacetone
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Geranylacetone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
e-geranylacetone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(E)- 6,10- Dimethylundeca- 5,9- dien- 2- one
Role
alias
Source
TCMBank
Preferred
No
Name
5,9-Undecadien-2-one,6,10-dimethyl-,(E)-
Role
alias
Source
TCMBank
Preferred
No
Name
trans-geranylacetone
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
金银花Lonicera japonicaLonicera confuse(5E)-6,10-dimethylundeca-5,9-dien-2-one(E)-6,10-Dimethyl-5,9-undecadien-2-one(E)-6,10-Dimethylundeca-5,9-dien-2-one3796-70-15,9-Undecadien-2-one, 6,10-dimethyl-6,10-Dimethyl-5,9-undecadien-2-one689-67-8Geranyl acetonetrans-Geranylacetone2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinale-geranylacetone(E)- 6,10- Dimethylundeca- 5,9- dien- 2- one5,9-Undecadien-2-one,6,10-dimethyl-,(E)-
Cross References
Trusted external identifiers retained for this final record.
Cas
3796-70-1689-67-8
Herb
HBIN027539HBIN011360HBIN024722HBIN024907HBIN046762
Npass
NPC66681
Tcmid
2343825123327074089340894
Tcmsp
MOL000724
Sym Map
SMIT01750SMIT03263
Tcm Id
4110422467322482
Pub Chem
1549778
Tcmbank
TCMBANKIN020416TCMBANKIN058841
Itcmdb Generated
ITX-INGREDIENT-41D17C8F6346
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.80735
Jx
3.64305
Jy
3.67938
Bic
0.70183
Cic
1
Phi
7.08615
Sic
0.73735
Log D
3.759
Sc 0
14
Sc 1
13
Sc 2
15
Alog P
3.759
Chi 0
10.9747
Chi 1
6.51974
Chi 2
5.75467
In Ch I
InChI=1S/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,9H,5-6,8,10H2,1-4H3/b12-9+
Mol Wt
194.318
Pmi X
21.6002
Cas Id
3796-70-1
Energy
-0.3
Sc 3 C
3
Sc 3 P
12
Smiles
C([H])([H])(C([H])([H])\C([H])=C(\C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])/C([H])([H])[H])C(C([H])([H])[H])=O
Zagreb
56
37 Flag
37
Chi 3 C
1.10517
Chi 3 P
2.95679
Chi V 0
9.89137
Chi V 1
5.30507
Chi V 2
4.11131
C Count
13
Kappa 1
14
Kappa 2
8.31999
Kappa 3
11
Mol Log P
4.048300000000003
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
63.825
Chi 3 Ch
0
Dipole X
-4.68211
Dipole Y
-2.10318
Dipole Z
-0.00065
Iac Mean
1.10844
In Ch Ikey
HNZUNIKWNYHEJJ-FMIVXFBMSA-N
Is Chiral
0
Ob Score
18.65778138
Suppress
1
Tcm Name
金银花
Admet Bbb
0.734
Chi V 3 C
0.63713
Chi V 3 P
2.08045
Es Sum D O
10.689
Es Sum T N
0
E Adj Equ
114.009
E Adj Mag
147.207
Hba Count
1
Hbd Count
0
Iac Total
39.9041
Jurs Rasa
0.90308
Jurs Rncg
0.3513
Jurs Rncs
14.6048
Jurs Rpcg
0.93346
Jurs Rpcs
7.44002
Jurs Rpsa
0.09691
Jurs Sasa
428.981
Jurs Tasa
387.408
Jurs Tpsa
41.5727
Num Atoms
14
Num Bonds
13
Num Rings
0
Shadow Xy
65.8276
Shadow Xz
45.2272
Shadow Yz
14.9631
Shadow Nu
4.66244
Tcm Name2
Lonicera japonica
V Adj Equ
110.675
V Adj Mag
122.211
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/金银花/Lonicera japonica/structure/geranylacetone.mol2
Chi V 3 Ch
0
Dipole Mag
5.13278
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
13.15
Kappa 2 Am
7.54419
Kappa 3 Am
10.15
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
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
4.433
Es Sum Dss C
3.045
Es Sum S Ch3
8.022
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-355.557
Jurs Dpsa 3
28.0776
Jurs Fnsa 1
0.91442
Jurs Fnsa 2
-0.78083
Jurs Fnsa 3
-0.06243
Jurs Fpsa 1
0.08557
Jurs Fpsa 2
0.01188
Jurs Fpsa 3
0.00302
Jurs Pnsa 1
392.269
Jurs Pnsa 2
-334.958
Jurs Pnsa 3
-26.7785
Jurs Ppsa 1
36.712
Jurs Ppsa 3
1.29911
Jurs Wnsa 1
168.276
Jurs Wnsa 2
-143.69
Jurs Wnsa 3
-11.4875
Jurs Wpsa 1
15.7487
Jurs Wpsa 3
0.55729
Num Pi Bonds
0
Tcm Name En
Lonicera confuse
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
17.3
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
3.809
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
1
Num H Donors
0
Admet Alog P98
3.759
Admet Ext Ppb
1.78531
Drug Likeness
0.583
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
3
Es Count S Ch3
4
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
1
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
0
Organic Count
14
Rad Of Gyration
2.62141
Shadow Xyfrac
0.71291
Shadow Xzfrac
0.83888
Shadow Yzfrac
0.75555
Strain Energy
1.11
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
194.167
Molecular Sasa
433.203
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.8546
Shadow Ylength
5.82391
Shadow Zlength
3.40048
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
0
Isomeric Smiles
CC(=CCC/C(=C/CCC(=O)C)/C)C
Molecular Savol
371.635
Molecule Weight
194.316|194.35
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.859314
Admet Solubility
-3.682
Canonical Smiles
CC(=CCCC(=CCCC(=O)C)C)C
Herb Alias Names
Geranyl acetone3796-70-1689-67-8(E)-6,10-Dimethylundeca-5,9-dien-2-one(5E)-6,10-dimethylundeca-5,9-dien-2-onetrans-Geranylacetone5,9-Undecadien-2-one, 6,10-dimethyl-6,10-Dimethyl-5,9-undecadien-2-one(E)-6,10-Dimethyl-5,9-undecadien-2-one
Minimized Energy
-1.41
Molecular Volume
190.36
Molecular Weight
194.313
Molecule Formula
C13H22O
Num Macro Chains
0
Molecular Formula
C13H22O
Molecular Formula
C13H22O
Num Rotatable Bonds
6
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
14
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1750.0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
6
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.874
Admet Ext Hepatotoxic
-9.90317
Admet Unknown Alog P98
0
Molecular Surface Area
260.67
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
1
Molecular Polar Surface Area
17.07
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.1
Admet Ext Ppb Applicability#Md
8.95622
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.3543
Admet Ext Ppb Applicability#Mdpvalue
0.997317
Molecular Fractional Polar Surface Area
0.065
Admet Ext Hepatotoxic Applicability#Md
10.2601
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001352
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.049577