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Herb: 6Ingredient: 1Target: 3Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29425
- Core Entity Id
- 35891
- Source Entity Count
- 1
- Preferred Name
- Perilla ketone
- Name En
- Pubchem Id
- 68381
- Smiles Canonical
- CC(C)CCC(=O)C1=COC=C1
- Molecular Formula
- C10H14O2
- Molecular Weight
- 166.2200
- Inchikey
- LVHLZMUFIYAEQB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H14O2/c1-8(2)3-4-10(11)9-5-6-12-7-9/h5-8H,3-4H2,1-2H3
- Isomeric Smiles
- CC(C)CCC(=O)C1=COC=C1
- Cas Id
- 553-84-4
- Ob Score
- 81.9426
- Mol Logp
- 2.8985
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6440
- Polar Surface Area
- 30.2100
- Molecular Volume
- 149.5400
- Alogp
- 2.5040
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Perilla Ketone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Perilla ketone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Perilla ketone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Perilla ketone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Perilla ketone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-(3-Furanyl)-4-methyl-1-pentanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(3-Furanyl)-4-methyl-1-pentanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(3-Furanyl)-4-methyl-1-pentanone
Role
alias
Source
TCMBank
Preferred
No
Name
1-(3-Furyl)-4-methyl-1-pentanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(3-Furyl)-4-methyl-1-pentanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(3-Furyl)-4-methyl-1-pentanone
Role
alias
Source
TCMBank
Preferred
No
Name
1-(3-furyl)-4-methyl-pentan-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
1-(furan-3-yl)-4-methylpentan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(furan-3-yl)-4-methylpentan-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
1-(furan-3-yl)-4-methylpentan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Pentanone, 1-(3-furanyl)-4-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
1-Pentanone, 1-(3-furanyl)-4-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Pentanone, 1-(3-furanyl)-4-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Pentanone, 1-(3-furyl)-4-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
5-17-09-00480 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
553-84-4
Role
alias
Source
TCMBank
Preferred
No
Name
553-84-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
553-84-4
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L29MJ
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS031293
Role
alias
Source
TCMBank
Preferred
No
Name
AK318906
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS012403470
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50276352
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0114624
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL469753
Role
alias
Source
TCMBank
Preferred
No
Name
CV69S6Y94V
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID10203828
Role
alias
Source
TCMBank
Preferred
No
Name
I14-22004
Role
alias
Source
TCMBank
Preferred
No
Name
LS-101972
Role
alias
Source
TCMBank
Preferred
No
Name
LVHLZMUFIYAEQB-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-027-616-418
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_003097
Role
alias
Source
TCMBank
Preferred
No
Name
NE34625
Role
alias
Source
TCMBank
Preferred
No
Name
NSC348407
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC348407
Role
alias
Source
TCMBank
Preferred
No
Name
NSC348407
Role
alias
Source
itcmdb_public
Preferred
No
Name
Purple Mint Plant Isolate
Role
alias
Source
HERB_v2
Preferred
No
Name
Purple Mint Plant Isolate
Role
alias
Source
TCMBank
Preferred
No
Name
Purple Mint Plant Isolate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Purple mint plant extract
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL4627614
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-CV69S6Y94V
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: T5OJ CV2Y1&1
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1580553
Role
alias
Source
TCMBank
Preferred
No
Name
beta-Furyl isoamyl ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Furyl isoamyl ketone
Role
alias
Source
TCMBank
Preferred
No
Name
beta-Furyl isoamyl ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
perillaketone
Role
alias
Source
HERB_v2
Preferred
No
Name
perillaketone
Role
alias
Source
TCMBank
Preferred
No
Name
perillaketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
广藿香;紫苏梗;白苏子;尖紫苏叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GUANG HUO XIANG;ZI SU GENG;BAI SU ZI;JIAN ZI SU YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CabIin PatchouIi;Common PeriIIa Stem;Cablin Potchouli;Acute Common PeriIIa Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-(3-Furanyl)-4-methyl-1-pentanone1-(3-Furyl)-4-methyl-1-pentanone1-(3-furyl)-4-methyl-pentan-1-one1-(furan-3-yl)-4-methylpentan-1-one1-Pentanone, 1-(3-furanyl)-4-methyl-1-Pentanone, 1-(3-furyl)-4-methyl-5-17-09-00480 (Beilstein Handbook Reference)553-84-4AC1L29MJAIDS031293AK318906AKOS012403470BDBM50276352BRN 0114624CHEMBL469753CV69S6Y94VDTXSID10203828I14-22004LS-101972LVHLZMUFIYAEQB-UHFFFAOYSA-NMolPort-027-616-418NCI60_003097NE34625NSC348407Purple Mint Plant IsolatePurple mint plant extractSCHEMBL4627614UNII-CV69S6Y94VWLN: T5OJ CV2Y1&1ZINC1580553beta-Furyl isoamyl ketoneperillaketone广藿香;紫苏梗;白苏子;尖紫苏叶GUANG HUO XIANG;ZI SU GENG;BAI SU ZI;JIAN ZI SU YECabIin PatchouIi;Common PeriIIa Stem;Cablin Potchouli;Acute Common PeriIIa Leaf
Cross References
Trusted external identifiers retained for this final record.
Cas
553-84-4
Herb
HBIN039228
Npass
NPC45536
Tcmid
16916
Tcmsp
MOL006232
Sym Map
SMIT07882SMIT17145
Tcm Id
196023480
Pub Chem
68381
Tcmbank
TCMBANKIN030241TCMBANKIN056906
Etcm Ingredient
Perilla ketone
Itcmdb Generated
ITX-INGREDIENT-557857D639B0ITX-INGREDIENT-DA1E69BAD7AA
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.08496
Jx
2.32797
Jy
2.42334
Bic
0.78017
Cic
0.5
Phi
3.08582
Sic
0.86052
Log D
2.504
Sc 0
12
Sc 1
12
Sc 2
15
Alog P
2.504
Chi 0
8.97469
Chi 1
5.69837
Chi 2
4.99301
In Ch I
InChI=1S/C10H14O2/c1-8(2)3-4-10(11)9-5-6-12-7-9/h5-8H,3-4H2,1-2H3
Mol Wt
166.22
Pmi X
26.4817
Cas Id
553-84-4
Energy
21.83
Sc 3 C
3
Sc 3 P
16
Smiles
CC(C)CCC(=O)C1=COC=C1
Zagreb
54
Chi 3 C
0.81061
Chi 3 P
3.40392
Chi V 0
7.54011
Chi V 1
4.25271
Chi V 2
3.36772
Kappa 1
10.0833
Kappa 2
4.88888
Kappa 3
3.51562
Mol Log P
2.898500000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
47.351
Chi 3 Ch
0
Dipole X
0.75768
Dipole Y
-1.47168
Dipole Z
-0.16436
Iac Mean
1.29573
In Ch Ikey
LVHLZMUFIYAEQB-UHFFFAOYSA-N
Is Chiral
0
Ob Score
81.94264981.942649181.943
Suppress
1
Tcm Name
广藿香;紫苏梗;白苏子;尖紫苏叶
Admet Bbb
0.148
Chi V 3 C
0.56375
Chi V 3 P
1.7919
Es Sum D O
11.35
Es Sum T N
0
E Adj Equ
106.313
E Adj Mag
147.207
Hba Count
2
Hbd Count
0
Iac Total
33.6892
Jurs Rasa
0.8148
Jurs Rncg
0.37757
Jurs Rncs
10.3566
Jurs Rpcg
0.51358
Jurs Rpcs
3.84536
Jurs Rpsa
0.18519
Jurs Sasa
348.295
Jurs Tasa
283.793
Jurs Tpsa
64.502
Num Atoms
12
Num Bonds
12
Num Rings
1
Shadow Xy
51.3004
Shadow Xz
37.6451
Shadow Yz
20.2322
Shadow Nu
2.70872
Tcm Name2
GUANG HUO XIANG;ZI SU GENG;BAI SU ZI;JIAN ZI SU YE
V Adj Equ
93.6032
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/6716.mol2
Reference
2660900
Chi V 3 Ch
0
Dipole Mag
1.6634
Es Sum Aa N
0
Es Sum Aa O
4.821
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
9.04132
Kappa 2 Am
4.09563
Kappa 3 Am
2.84925
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
4.743
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.69
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.178
Es Sum S Ch3
4.227
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-139.134
Jurs Dpsa 3
34.7649
Jurs Fnsa 1
0.69973
Jurs Fnsa 2
-0.60242
Jurs Fnsa 3
-0.08431
Jurs Fpsa 1
0.30026
Jurs Fpsa 2
0.09616
Jurs Fpsa 3
0.01551
Jurs Pnsa 1
243.714
Jurs Pnsa 2
-209.818
Jurs Pnsa 3
-29.3613
Jurs Ppsa 1
104.581
Jurs Ppsa 3
5.40353
Jurs Wnsa 1
84.8846
Jurs Wnsa 2
-73.0785
Jurs Wnsa 3
-10.2264
Jurs Wpsa 1
36.425
Jurs Wpsa 3
1.88202
Num Pi Bonds
0
Tcm Name En
CabIin PatchouIi;Common PeriIIa Stem;Cablin Potchouli;Acute Common PeriIIa Leaf
Admet Psa 2 D
29.855
Es Count Aa N
0
Es Count Aa O
1
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
1.57
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.584
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
2.504
Admet Ext Ppb
-0.579434
Drug Likeness
0.644
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
1
Es Count Aas N
0
Es Count D Ch2
0
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
2
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
5
Organic Count
12
Rad Of Gyration
2.45014
Shadow Xyfrac
0.63921
Shadow Xzfrac
0.71376
Shadow Yzfrac
0.68286
Strain Energy
6.19
Es Count Ss Ch2
2
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
166.099
Molecular Sasa
360.306
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.9525
Shadow Ylength
6.71452
Shadow Zlength
4.41258
Admet Bbb Level
1
Isomeric Smiles
CC(C)CCC(=O)C1=COC=C1
Molecular Savol
313.652
Molecule Weight
166.24
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.78696
Admet Solubility
-2.819
Canonical Smiles
CC(C)CCC(=O)C1=COC=C1
Herb Alias Names
553-84-41-(furan-3-yl)-4-methylpentan-1-oneperillaketonebeta-Furyl isoamyl ketone1-Pentanone, 1-(3-furanyl)-4-methyl-1-(3-Furyl)-4-methyl-1-pentanone1-(3-Furanyl)-4-methyl-1-pentanoneNSC348407Purple Mint Plant Isolate
Minimized Energy
15.64
Molecular Weight
166.100
Molecular Volume
149.54
Molecular Weight
166.22
Num Macro Chains
0
Molecular Formula
C10H14O2
Molecular Formula
C10H14O2
Molecular Formula
C10H14O2
Num Rotatable Bonds
4
Num Aromatic Bonds
5
Num Aromatic Rings
1
Num Explicit Atoms
12
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
7882.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
60.2293
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.694
Admet Ext Hepatotoxic
-0.452238
Admet Unknown Alog P98
0
Molecular Surface Area
196.52
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
30.21
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.167
Admet Ext Ppb Applicability#Md
8.70203
Fda Maximum Daily Dose (Fdamdd)
0.050
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.5097
Admet Ext Ppb Applicability#Mdpvalue
0.999202
Molecular Fractional Polar Surface Area
0.153
Admet Ext Hepatotoxic Applicability#Md
8.38549
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000089
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.754714
Quantitative Estimate Of Drug Likeness（Qed）
0.644